Displaying publications 1 - 20 of 87 in total

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  1. Intermolecular degradation of aromatic compound and its derivatives via combined sequential and hybridized process
    Lau YY, Wong YS, Ong SA, Lutpi NA, Sam ST, Teng TT, et al.
    Bioprocess Biosyst Eng, 2023 Mar;46(3):359-371.
    PMID: 35796867 DOI: 10.1007/s00449-022-02743-7
    The under-treated wastewater, especially remaining carcinogenic aromatic compounds in wastewater discharge has been expansively reported, wherein the efficiency of conventional wastewater treatment is identified as the primary contributor source. Herein, the advancement of wastewater treatments has drawn much attention in recent years. In the current study, combined sequential and hybridized treatment of thermolysis and coagulation-flocculation provides a novel advancement for environmental emerging pollutant (EP) prescription. This research is mainly demonstrating the mitigation efficiency and degradation pathway of pararosaniline (PRA) hybridized and combined sequential wastewater treatment. Notably, PRA degradation dominantly via a linkage of reaction: thermal cleavage, deamination, silication and diazene reduction. Thermolysis acts as an initiator for the PRA decomposition through thermally induced bond dissociation energy (BDE) for molecular fragmentation whilst coagulation-flocculation facilitates the formation of organo-bridged silsesquioxane as the final degradation product. Different from conventional treatment, the hybridized treatment showed excellent synergistic degradability by removing 99% PRA and its EPs, followed by combined sequential treatment method with 86% reduction. Comprehensive degradation pathway breakdown of carcinogenic and hardly degradable aromatic compounds provides a new insight for wastewater treatment whereby aniline and benzene are entirely undetectable in effluent. The degradation intermediates, reaction derivatives and end products were affirmed by gas chromatography-mass spectrometry, Fourier transform infrared spectroscopy and ultraviolet-visible spectrophotometry (GC-MS, FTIR and UV-Vis). This finding provides valuable guidance in establishing efficient integrated multiple-step wastewater treatments.
    Matched MeSH terms: Benzene/analysis
  2. Fulltext Synthesis, molecular and crystal structure analysis of 1-(4-Methylbenzenesulfonyl)indole-3-carbaldehyde and DFT investigation of its rotational conformers
    Zukerman-Schpector J, Madureira LS, Wulf GD, Stefani HA, Vasconcelos SN, Ng SW, et al.
    Molecules, 2014;19(2):1990-2003.
    PMID: 24531216 DOI: 10.3390/molecules19021990
    Two independent molecules that differ in terms of rotation about the central S-N bond comprise the asymmetric unit of the title compound 1. The molecules have a V-shape with the dihedral angles between the fused ring system and benzene ring being 79.08(6)° and 72.83(5)°, respectively. The packing is mostly driven by p···p interactions occurring between the tolyl ring of one molecule and the C6 ring of the indole fused ring system of the other. DFT and IRC calculations for these and related 1-(arylsulfonyl)indole molecules showed that the rotational barrier about the S-N bond between conformers is within the 2.5-5.5 kcal/mol range. Crystal data for C16H13NO3S (1): Mr = 299.33, space group Pna21, a = 19.6152(4) Å, b = 11.2736(4) Å, c = 12.6334(3) Å, V = 2793.67(13) Å3, Z = 8, Z' = 2, R = 0.034.
    Matched MeSH terms: Benzene Derivatives/chemical synthesis; Benzene Derivatives/chemistry*
  3. Fulltext Crystal structure of 2-(1,3-dioxoindan-2-yl)iso-quinoline-1,3,4-trione
    Ghalib RM, Chidan Kumar CS, Hashim R, Sulaiman O, Fun HK
    Acta Crystallogr E Crystallogr Commun, 2015 Jan 1;71(Pt 1):o6-7.
    PMID: 25705509 DOI: 10.1107/S2056989014025997
    In the title iso-quinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitro-gen-substituted C atom being the flap. The planes of the indane benzene ring and the iso-quinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, mol-ecules are linked into chains extending along the bc plane via C-H⋯O hydrogen-bonding inter-actions, enclosing R 2 (2)(8) and R 2 (2)(10) loops. The chains are further connected by π-π stacking inter-ations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis.
    Matched MeSH terms: Benzene
  4. Fulltext A case study: Chemical health risk assessment in three footwear small industries in Bogor-Indonesia year 2019
    Savira YM, Tejamaya M, Putri AA
    Gac Sanit, 2021 12 22;35 Suppl 2:S374-S378.
    PMID: 34929854 DOI: 10.1016/j.gaceta.2021.10.054
    OBJECTIVE: This study aimed to analyse the health risks related to the use of chemicals among workers in small footwear factories.

    METHODS: This was a descriptive case study conducted in three selected small footwear factories located in Ciomas, Bogor, Indonesia. The assessment was conducted using the chemical health risk assessment method by the Department of Safety and Health Malaysia Year 2018.

    RESULTS: Results showed that the level of risk of chemicals through inhalation fell on the moderate and high-risk categories, indicating that high exposure could lead to carcinogenic effects. Dermal exposure was categorised as moderate risk, causing such health effects as skin and eye irritation.

    CONCLUSION: Factory X, Y, and Z have been found to have a significant risk of hazardous chemical exposure (i.e., benzene and toluene), specifically at the glueing stations, either from inhalation or dermal contact.

    Matched MeSH terms: Benzene/analysis
  5. BTEX compositions and its potential health impacts in Malaysia
    Latif MT, Abd Hamid HH, Ahamad F, Khan MF, Mohd Nadzir MS, Othman M, et al.
    Chemosphere, 2019 Dec;237:124451.
    PMID: 31394440 DOI: 10.1016/j.chemosphere.2019.124451
    This study aims to determine the composition of BTEX (benzene, toluene, ethylbenzene and xylene) and assess the risk to health at different sites in Malaysia. Continuous monitoring of BTEX in Kuala Lumpur City Centre, Kuala Terengganu, Kota Kinabalu and Fraser Hill were conducted using Online Gas Chromatograph. For comparison, BTEX at selected hotspot locations were determined by active sampling method using sorbent tubes and Thermal Desorption Gas Chromatography Mass Spectrometry. The hazard quotient (HQ) for non-carcinogenic and the life-time cancer risk (LTCR) of BTEX were calculated using the United States Environmental Protection Agency (USEPA) health risk assessment (HRA) methods. The results showed that the highest total BTEX concentrations using continuous monitoring were recorded in the Kuala Lumpur City Centre (49.56 ± 23.71 μg/m3). Toluene was the most dominant among the BTEX compounds. The average concentrations of benzene ranged from 0.69 ± 0.45 μg/m3 to 6.20 ± 3.51 μg/m3. Measurements using active sampling showed that BTEX concentrations dominated at the roadside (193.11 ± 114.57 μg/m3) in comparison to petrol station (73.08 ± 30.41 μg/m3), petrochemical industry (32.10 ± 13.13 μg/m3) and airport (25.30 ± 6.17 μg/m3). Strong correlations among BTEX compounds (p<0.01, r>0.7) at Kuala Lumpur City Centre showed that BTEX compounds originated from similar sources. The values of HQ at all stations were <1 indicating the non-carcinogenic risk are negligible and do not pose threats to human health. The LTCR value based on benzene inhalation (1.59 × 10-5) at Kuala Lumpur City Centre were between 1 × 10-4 and 1 × 10-5, representing a probable carcinogenic risk.
    Matched MeSH terms: Benzene/analysis*; Benzene/toxicity; Benzene Derivatives/analysis*; Benzene Derivatives/toxicity
  6. Alkylbenzenes in mussels from South and South East Asian coasts as a molecular tool to assess sewage impact
    Tsutsumi S, Yamaguchi Y, Nishida I, Akiyama K, Zakaria MP, Takada H
    Mar Pollut Bull, 2002;45(1-12):325-31.
    PMID: 12398403
    Alkylbenzenes, molecular markers of sewage, were measured in 34 green mussels collected from India, Indonesia, Malaysia, Thailand, Cambodia, Vietnam, and the Philippines together with blue mussels collected from Tokyo Bay, Japan. Linear alkylbenzene (LAB) concentrations in South and South East Asian countries ranged from 10 to 1,640 ng-sigmaLAB/g-dry tissue. In some populous cities, LAB concentrations were similar or higher than those found in northern Tokyo Bay which is heavily impacted by sewage effluents. I/E ratios (a ratio of internal to external isomers of LABs) in the South and South East Asian countries (1-3) were much lower than those in Tokyo Bay (3-8), indicating sewage discharged in the coastal zone is poorly treated (e.g., raw sewage and/or primary effluents). Alkylbenzenes with branched alkyl chains, tetrapropylene-based alkylbenzenes, were also detected in mussels from Indonesia and Philippines. This "tell-tale" sign indicates that poorly degradable detergents are still in use in this area, although they have long been phased-out in many industrialized countries.
    Matched MeSH terms: Benzene Derivatives/analysis*; Benzene Derivatives/pharmacokinetics
  7. Kinetic coupled with UV spectral evidence for near-irreversible nonionic micellar binding of N-benzylphthalimide under the typical reaction conditions: an observation against a major assumption of the pseudophase micellar model
    Cheong MY, Ariffin A, Khan MN
    J Phys Chem B, 2007 Oct 25;111(42):12185-94.
    PMID: 17914797
    Pseudo-first-order rate constants (k(obs)) for alkaline hydrolysis of N-benzylphthalimide (1) show a nonlinear decrease with the increase in [C(m)E(n)]T (total concentration of Brij 58, m = 16, n = 20 and Brij 56, m = 16, n = 10) at constant [CH(3)CN] and [NaOH]. These nonionic micellar effects, within the certain typical reaction conditions, have been explained in terms of the pseudophase micellar (PM) model. The values of micellar binding constants (KS) of 1 are 1.04 x 10(3) M(-1) (at 1.0 x 10(-3) M NaOH) and 1.08 x 10(3) M(-1) (at 2.0 x 10(-3) M NaOH) for C(16)E(20) as well as 600 M(-1) (at 7.6 x 10(-4) M NaOH) and 670 M(-1) (at 1.0 x 10(-3) M NaOH) for C(16)E(10) micelles. The pseudo-first-order rate constants (kM) for hydrolysis of 1 in C(16)E(20) micellar pseudophase are approximately 90-fold smaller than those (kW) in water phase. The values of kM for hydrolysis of 1 in C(16)E(10) micelles are almost zero. Kinetic coupled with UV spectral data reveals significant irreversible nonionic micellar binding of 1 molecules in the micellar environment of nearly zero hydroxide ion concentration at >or=0.14 M C(16)E(20) and 1.0 x 10(-3) M NaOH while such observations could not be detected at or=3 x 10(-3) M C(16)E(10) and 7.6 x 10(-4) M NaOH, while the rate of hydrolysis of 1 is completely ceased at >or=0.05 M C(16)E(10) and 7.6 x 10(-4) M NaOH. The rate of hydrolysis of 1 at 5.0 x 10(-2) and 8.8 x 10(-2) M C(16)E(10) and 1.0 x 10(-3) M NaOH reveals the formation of presumably phthalic anhydride, whereas such observation was not observed in the C(16)E(20) micellar system under similar experimental conditions.
    Matched MeSH terms: Benzene Derivatives/chemistry*
  8. Observations of BTEX in the ambient air of Kuala Lumpur by passive sampling
    Hamid HHA, Latif MT, Uning R, Nadzir MSM, Khan MF, Ta GC, et al.
    Environ Monit Assess, 2020 May 08;192(6):342.
    PMID: 32382809 DOI: 10.1007/s10661-020-08311-4
    Benzene, toluene, ethylbenzene and xylenes (BTEX) are well known hazardous volatile organic compounds (VOCs) due to their human health risks and photochemical effects. The main objective of this study was to estimate BTEX levels and evaluate interspecies ratios and ozone formation potentials (OFP) in the ambient air of urban Kuala Lumpur (KL) based on a passive sampling method with a Tenax® GR adsorbent tube. Analysis of BTEX was performed using a thermal desorption (TD)-gas chromatography mass spectrometer (GCMS). OFP was calculated based on the Maximum Incremental Reactivity (MIR). Results from this study showed that the average total BTEX during the sampling period was 66.06 ± 2.39 μg/m3. Toluene (27.70 ± 0.97 μg/m3) was the highest, followed by m,p-xylene (13.87 ± 0.36 μg/m3), o-xylene (11.49 ± 0.39 μg/m3), ethylbenzene (8.46 ± 0.34 μg/m3) and benzene (3.86 ± 0.31 μg/m3). The ratio of toluene to benzene (T:B) is > 7, suggesting that VOCs in the Kuala Lumpur urban environment are influenced by vehicle emissions and other anthropogenic sources. The average of ozone formation potential (OFP) value from BTEX was 278.42 ± 74.64 μg/m3 with toluene and xylenes being the major contributors to OFP. This study also indicated that the average of benzene concentration in KL was slightly lower than the European Union (EU)-recommended health limit value for benzene of 5 μg/m3 annual exposure.
    Matched MeSH terms: Benzene; Benzene Derivatives
  9. Fulltext Crystal structure of 4-methyl-benzyl N'-[(thio-phen-2-yl)methyl-idene]hydrazinecarbodi-thio-ate
    Ramli SB, Ravoof TB, Tahir MI, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Jul 1;71(Pt 7):o475-6.
    PMID: 26279916 DOI: 10.1107/S205698901501107X
    In the title compound, C15H16N2S3 {systematic name: [({[(4-methyl-phen-yl)meth-yl]sulfan-yl}methane-thio-yl)amino][1-(thio-phen-2-yl)ethyl-idene]amine}, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0061 Å) and forms dihedral angles of 7.39 (10) and 64.91 (5)° with the thienyl and p-tolyl rings, respectively; the dihedral angle between these rings is 57.52 (6)°. The non-thione S atoms are syn, and with respect to the thione S atom, the benzyl group is anti. In the crystal, centrosymmetrically related mol-ecules self-associate via eight-membered {⋯HNCS}2 synthons. The dimeric aggregates stack along the a axis and are are consolidated into a three-dimensional architecture via methyl-C-H⋯π(benzene) and benzene-C-H⋯π(thien-yl) inter-actions.
    Matched MeSH terms: Benzene
  10. Fulltext Crystal structure of 4,4'-diethynylbiphen-yl
    Tagg T, McAdam CJ, Robinson BH, Simpson J
    Acta Crystallogr E Crystallogr Commun, 2015 Jul 1;71(Pt 7):816-20.
    PMID: 26279875 DOI: 10.1107/S2056989015011494
    The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell. None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively. In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.
    Matched MeSH terms: Benzene
  11. Fulltext Crystal structure of 4-({(1E,2E)-3-[3-(4-fluoro-phen-yl)-1-isopropyl-1H-indol-2-yl]allyl-idene}amino)-5-methyl-1H-1,2,4-triazole-5(4H)-thione
    Kulkarni AD, Rahman ML, Mohd Yusoff M, Kwong HC, Quah CK
    Acta Crystallogr E Crystallogr Commun, 2015 Nov 1;71(Pt 11):1411-3.
    PMID: 26594522 DOI: 10.1107/S2056989015020101
    The title compound, C23H22FN5S, exists in a trans conformation with respect to the methene C=C and the acyclic N=C bonds. The 1,2,4-triazole-5(4H)-thione ring makes dihedral angles of 88.66 (9) and 84.51 (10)°, respectively, with the indole and benzene rings. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via C-H⋯π inter-actions, forming chains along [1-10]. The chains are linked via π-π inter-actions involving inversion-related triazole rings [centroid-centroid distance = 3.4340 (13) Å], forming layers parallel to the ab plane.
    Matched MeSH terms: Benzene
  12. Fulltext Crystal structure of 5-[4-(di-methyl-amino)-phen-yl]-3-(4-methyl-phen-yl)-4,5-di-hydro-1H-pyrazole-1-carbaldehyde
    Adam F, Samshuddin S, Ameram N, Subramaya, Samartha L
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 1;71(Pt 12):o1031-2.
    PMID: 26870482 DOI: 10.1107/S2056989015023294
    The title compound, C19H21N3O, comprises a central pyrazole ring which is N-connected to an aldehyde group and C-connected twice to substituted benzene rings. The pyrazole ring is twisted on the C-C single bond, and the least-squares plane through this ring forms dihedral angles of 82.44 (5) and 4.52 (5)° with the (di-methyl-amino)-benzene and p-tolyl rings, respectively. In the crystal, weak C-H⋯O hydrogen bonds link mol-ecules into supra-molecular tubes along the b axis.
    Matched MeSH terms: Benzene
  13. Fulltext Crystal structures of 3,5-bis-[(E)-3-hy-droxy-benzyl-idene]-1-methyl-piperidin-4-one and 3,5-bis-[(E)-2-chloro-benzyl-idene]-1-methyl-piperidin-4-one
    Eryanti Y, Zamri A, Herlina T, Supratman U, Rosli MM, Fun HK
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 01;71(Pt 12):1488-92.
    PMID: 26870411 DOI: 10.1107/S2056989015020976
    The title compounds, C20H19NO3, (1), and C20H17Cl2NO, (2), are the 3-hy-droxy-benzyl-idene and 2-chloro-benzyl-idene derivatives, respectively, of curcumin [systematic name: (1E,6E)-1,7-bis-(4-hy-droxy-3-meth-oxy-phen-yl)-1,6-hepta-diene-3,5-dione]. The dihedral angles between the benzene rings in each compound are 21.07 (6)° for (1) and 13.4 (3)° for (2). In both compounds, the piperidinone rings adopt a sofa confirmation and the methyl group attached to the N atom is in an equatorial position. In the crystal of (1), two pairs of O-H⋯N and O-H⋯O hydrogen bonds link the mol-ecules, forming chains along [10-1]. The chains are linked via C-H⋯O hydrogen bonds, forming undulating sheets parallel to the ac plane. In the crystal of (2), mol-ecules are linked by weak C-H⋯Cl hydrogen bonds, forming chains along the [204] direction. The chains are linked along the a-axis direction by π-π inter-actions [inter-centroid distance = 3.779 (4) Å]. For compound (2), the crystal studied was a non-merohedral twin with the refined ratio of the twin components being 0.116 (6):0.886 (6).
    Matched MeSH terms: Benzene
  14. Fulltext 2-[(4-Chloro-phen-yl)selan-yl]-3,4-di-hydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis
    Zukerman-Schpector J, Prado KE, Name LL, Cella R, Jotani MM, Tiekink ERT
    Acta Crystallogr E Crystallogr Commun, 2017 Jun 01;73(Pt 6):918-924.
    PMID: 28638659 DOI: 10.1107/S2056989017007605
    The title organoselenium compound, C19H13ClO3Se {systematic name: 2-[(4-chloro-phen-yl)selan-yl]-2H,3H,4H,5H,6H-naphtho-[1,2-b]pyran-5,6-dione}, has the substituted 2-pyranyl ring in a half-chair conformation with the methyl-ene-C atom bound to the methine-C atom being the flap atom. The dihedral angle between the two aromatic regions of the mol-ecule is 9.96 (9)° and indicates a step-like conformation. An intra-molecular Se⋯O inter-action of 2.8122 (13) Å is noted. In the crystal, π-π contacts between naphthyl rings [inter-centroid distance = 3.7213 (12) Å] and between naphthyl and chloro-benzene rings [inter-centroid distance = 3.7715 (13) Å], along with C-Cl⋯π(chloro-benzene) contacts, lead to supra-molecular layers parallel to the ab plane, which are connected into a three-dimensional architecture via methyl-ene-C-H⋯O(carbon-yl) inter-actions. The contributions of these and other weak contacts to the Hirshfeld surface is described.
    Matched MeSH terms: Benzene
  15. Fulltext Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol
    Adam F, Arafath MA, Rosenani AH, Razali MR
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 1;71(Pt 12):o971-2.
    PMID: 26870556 DOI: 10.1107/S2056989015021180
    In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].
    Matched MeSH terms: Benzene
  16. Fulltext (E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluoro-phen-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis
    Abdullah AA, Hassan NH, Arshad S, Khalib NC, Razak IA
    Acta Crystallogr E Crystallogr Commun, 2016 May 1;72(Pt 5):648-51.
    PMID: 27308010 DOI: 10.1107/S2056989016005028
    In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H⋯F hydrogen bonds. The crystal structure also features C-H⋯π and π-π inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions.
    Matched MeSH terms: Benzene
  17. Fulltext A 2:1 co-crystal of 2-methyl-benzoic acid and N,N'-bis-(pyridin-4-ylmeth-yl)ethanedi-amide: crystal structure and Hirshfeld surface analysis
    Syed S, Jotani MM, Halim SN, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2016 Mar 1;72(Pt 3):391-8.
    PMID: 27006815 DOI: 10.1107/S2056989016002735
    The asymmetric unit of the title 2:1 co-crystal, 2C8H8O2·C14H14N4O2, comprises an acid mol-ecule in a general position and half a di-amide mol-ecule, the latter being located about a centre of inversion. In the acid, the carb-oxy-lic acid group is twisted out of the plane of the benzene ring to which it is attached [dihedral angle = 28.51 (8)°] and the carbonyl O atom and methyl group lie approximately to the same side of the mol-ecule [hy-droxy-O-C-C-C(H) torsion angle = -27.92 (17)°]. In the di-amide, the central C4N2O2 core is almost planar (r.m.s. deviation = 0.031 Å), and the pyridyl rings are perpendicular, lying to either side of the central plane [central residue/pyridyl dihedral angle = 88.60 (5)°]. In the mol-ecular packing, three-mol-ecule aggregates are formed via hy-droxy-O-H⋯N(pyrid-yl) hydrogen bonds. These are connected into a supra-molecular layer parallel to (12[Formula: see text]) via amide-N-H⋯O(carbon-yl) hydrogen bonds, as well as methyl-ene-C-H⋯O(amide) inter-actions. Significant π-π inter-actions occur between benzene/benzene, pyrid-yl/benzene and pyrid-yl/pyridyl rings within and between layers to consolidate the three-dimensional packing.
    Matched MeSH terms: Benzene
  18. Fulltext Crystal structure of a new monoclinic polymorph of 2,4-di-hydroxy-benzaldehyde 4-methyl-thio-semi-carbazone
    Salam MA, Hussein MA, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Jan 1;71(Pt 1):58-61.
    PMID: 25705451 DOI: 10.1107/S2056989014026498
    The title compound, C9H11N3O2S, is a second monoclinic (P21/c) polymorph of the previously reported Cc form [Tan et al. (2008b ▶). Acta Cryst. E64, o2224]. The mol-ecule is non-planar, with the dihedral angle between the N3CS residue (r.m.s. deviation = 0.0816 Å) and the benzene ring being 21.36 (4)°. The conformation about the C=N bond [1.292 (2) Å] is E, the two N-bound H atoms are anti, and the inner hy-droxy O-bound and outer amide N-bound H atoms form intra-molecular hydrogen bonds to the imine N atom. Crucially, the H atom of the outer hy-droxy group is approximately syn to the H atom of the benzene C atom connecting the two C atoms bearing the hy-droxy substituents. This arrangement enables the formation of supra-molecular tubes aligned along [010] and sustained by N-H⋯O, O-H⋯S and N-H⋯S hydrogen bonds; the tubes pack with no specific inter-actions between them. While the mol-ecular structure in the Cc form is comparable, the H atom of the outer hy-droxy group is approximately anti, rather than syn. This different orientation leads to the formation a three-dimensional architecture based on N-H⋯O and O-H⋯S hydrogen bonds.
    Matched MeSH terms: Benzene
  19. Fulltext Crystal structure of 5-(1,3-di-thian-2-yl)-2H-1,3-benzodioxole
    Zukerman-Schpector J, Caracelli I, Stefani HA, Gozhina O, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Mar 1;71(Pt 3):o167-8.
    PMID: 25844230 DOI: 10.1107/S2056989015002455
    In the title compound, C11H12O2S2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. In each mol-ecule, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (mol-ecule A) and 85.69 (8)° (mol-ecule B) with the least-squares plane through the 1,3-di-thiane ring. The difference between the mol-ecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in mol-ecule A (the methyl-ene C atom is the flap) and almost planar in mol-ecule B (r.m.s. deviation = 0.046 Å). In the crystal, mol-ecules of A self-associate into supra-molecular zigzag chains (generated by glide symmetry along the c axis) via methyl-ene C-H⋯π inter-actions. Mol-ecules of B form similar chains. The chains pack with no specific directional inter-molecular inter-actions between them.
    Matched MeSH terms: Benzene
  20. Fulltext Crystal structure of 3-[2-(4-methyl-phen-yl)ethyn-yl]-2H-chromen-2-one
    Caracelli I, Maganhi SH, Stefani HA, Gueogjian K, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Feb 1;71(Pt 2):o90-1.
    PMID: 25878887 DOI: 10.1107/S2056989014027790
    The coumarin ring system in the title asymmetric alkyne, C18H12O2, is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.048 Å), and is inclined with respect to the methyl-benzene ring, forming a dihedral angle of 33.68 (4)°. In the crystal, supra-molecular zigzag chains along the c-axis direction are formed via weak C-H⋯O hydrogen bonds, and these are connected into double layers via weak C-H⋯π inter-actions; these stack along the a axis.
    Matched MeSH terms: Benzene
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