Displaying publications 1 - 20 of 318 in total

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  1. Shanmuga Sundara Raj S, Surya Prakash Rao H, Sakthikumar L, Fun HK
    Acta Crystallogr C, 2000 Sep;56 (Pt 9):1113-4.
    PMID: 10986500
    In the crystal structure of the title compound, C(3)H(3)NO(2)S(2), the four-membered C(2)S(2) ring is planar, as is the whole molecule. The short intramolecular S.O distance of 2.687 (2) A shows the five-atom system to be conjugated. The molecules pack as a two-dimensional network in the (010) plane through short intermolecular S.O [2.900 (2) and 3.077 (2) A] interactions.
    Matched MeSH terms: Hydrogen Bonding
  2. Tuan Kob TNA, Ismail MF, Abdul Rahman MB, Cordova KE, Mohammad Latif MA
    J Phys Chem B, 2020 05 07;124(18):3678-3685.
    PMID: 32275422 DOI: 10.1021/acs.jpcb.0c02145
    Herein, we detail an atomic-level investigation of the cutinase enzyme encapsulated within a model metal-organic framework (MOF) platform using quantum mechanics calculations and molecular dynamics simulations. Cutinase, when encapsulated in an isoreticularly expanded MOF-74 (cutinase@IRMOF-74-VI), was proven to maintain its structural stability at temperatures that would otherwise denature the enzyme in its unprotected native state. Hydrogen bonding and salt bridge interactions, most notably involving arginine residues at the surface of the enzyme, were critical for stabilizing cutinase within the pore channels of IRMOF-74-VI. The findings reported support the viability of enzyme encapsulation in a porous material by demonstrating that a model enzyme not only retains its structural integrity but also remains accessible and active under extreme and foreign conditions.
    Matched MeSH terms: Hydrogen Bonding
  3. Yeo CI, Halim SN, Ng SW, Tan SL, Zukerman-Schpector J, Ferreira MA, et al.
    Chem Commun (Camb), 2014 Jun 7;50(45):5984-6.
    PMID: 24763907 DOI: 10.1039/c4cc02040e
    Evidence for C-H···π(CuCl···HNCS) interactions, i.e. C-H···π(quasi-chelate ring) where a six-membered quasi-chelate ring is closed by an N-H···Cl hydrogen bond, is presented based on crystal structure analyses of (Ph3P)2Cu[ROC(=S)N(H)Ph]Cl. Similar intramolecular interactions are identified in related literature structures. Calculations suggest that the energy of attraction provided by such interactions approximates 3.5 kcal mol(-1).
    Matched MeSH terms: Hydrogen Bonding
  4. Shanmuga Sundara Raj S, Yamin BM, Yussof YA, Tarafder MT, Fun HK, Grouse KA
    Acta Crystallogr C, 2000 Oct;56 (Pt 10):1236-7.
    PMID: 11025309
    In the crystal structure of the title compound, C(8)H(10)N(2)S(2), the molecules are linked by N-H.S hydrogen bonds between the imino group and the thione-S atoms to form a chain along the b axis. The dithiocarbazate moiety is rotated by 85.8 (2) degrees with respect to the phenyl ring.
    Matched MeSH terms: Hydrogen Bonding
  5. Usman A, Chantrapromma S, Fun HK, Poh BL, Karalai C
    Acta Crystallogr C, 2002 Jan;58(Pt 1):o48-50.
    PMID: 11781494
    In the title complex, C6H12N4*C8H8O3, the hexamethylenetetramine molecule accepts a single intermolecular O-H...N hydrogen bond from the hydroxy group of the 4-hydroxy-3-methoxybenzaldehyde moiety. The non-centrosymmetric crystal structure is built from alternating molecular sheets of 4-hydroxy-3-methoxybenzaldehyde and hexamethylenetetramine molecules, and is stabilized by intermolecular O-H...N, C-H...O and C-H...pi interactions.
    Matched MeSH terms: Hydrogen Bonding
  6. Usman A, Chantrapromma S, Fun HK, Poh BL, Karalai C
    Acta Crystallogr C, 2002 Jan;58(Pt 1):o46-7.
    PMID: 11781493
    In the title complex, the 1:1 ionic adduct of hexamethylenetetraminium and 2,4,6-trinitrophenolate, C6H13N4+*C6H2N3O7-, the cation acts as a donor for bifurcated hydrogen bonds to the O atoms of the phenolate and one of the nitro groups of the 2,4,6-trinitrophenolate anion. The crystal structure is built from sheets of cations and anions, and is stabilized by intermolecular C-H...O and C-H...pi interactions.
    Matched MeSH terms: Hydrogen Bonding
  7. Fun HK, Kannan S, Usman A, Abdul-Razak I, Chantrapromma S
    Acta Crystallogr C, 2002 Jul;58(Pt 7):m368-70.
    PMID: 12094029
    In the title compound, [UO(2)(C(15)H(11)O(2))(2)(C(14)H(14)OS)], the U(VI) atom is coordinated by seven O atoms in a distorted pentagonal-bipyramidal geometry. Both diphenylpropane-1,3-dionate systems are nearly planar. The sulfoxide moiety is in a distorted tetrahedral geometry, while its two aromatic rings are nearly orthogonal to one another. The crystal packing is stabilized by two bifurcated hydrogen-bonding interactions involving both uranyl O atoms.
    Matched MeSH terms: Hydrogen Bonding
  8. Shanmuga Sundara Raj S, Fun HK, Lu ZL, Xiao W, Gong XY, Gen CM
    Acta Crystallogr C, 2000 Aug;56 (Pt 8):1015-6.
    PMID: 10944310
    The whole molecule of the title compound, C(19)H(14)N(4)O(2), is essentially planar, with a highly conjugated pi system. In the crystal, the molecules are packed as chains along the [011] direction connected by O-H.N intermolecular hydrogen bonds.
    Matched MeSH terms: Hydrogen Bonding
  9. Low KS, Muniandy S, Naumov P, Shanmuga Sundara Raj S, Fun HK, Razak IA, et al.
    Acta Crystallogr C, 2000 Mar 15;56(Pt 3):E113-4.
    PMID: 15263222
    Bis(N,N-dimethylthiocarbamoylthio)acetic acid, [(CH(3))(2)NC(=S)S](2)CHC(=O)OH or C(8)H(14)N(2)O(2)S(4), exists as a centrosymmetric hydrogen-bonded dimer [O.O 2.661 (3) A].
    Matched MeSH terms: Hydrogen Bonding
  10. Adam F, Samshuddin S, Shruthi, Narayana B, Ameram N
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 1;71(Pt 12):o1093-4.
    PMID: 26870515 DOI: 10.1107/S2056989015023658
    In the title compound, C18H18N2O2, the pyrazole ring has a twisted conformation on the CH-CH2 bond. The tolyl ring and the 4-meth-oxy-phenyl ring are inclined to the mean plane of the pyrazole ring by 4.40 (9) and 86.22 (9)°, respectively, while the two aromatic rings are inclined to one another by 88.75 (9)°. In the crystal, mol-ecules are linked via bifurcated C-H⋯(O,O) hydrogen bonds and C-H⋯π inter-actions, forming sheets lying parallel to the ab plane.
    Matched MeSH terms: Hydrogen Bonding
  11. Bouzian Y, Karrouchi K, Anouar EH, Bouhfid R, Arshad S, Essassi EM
    Acta Crystallogr E Crystallogr Commun, 2019 Jun 01;75(Pt 6):912-916.
    PMID: 31391993 DOI: 10.1107/S2056989019007473
    In the title quinoline derivative, C14H14ClNO3, there is an intra-molecular C-H⋯O hydrogen bond forming an S(6) graph-set motif. The mol-ecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-eth-oxy-quinoline mean plane. In the crystal, offset π-π inter-actions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related mol-ecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface.
    Matched MeSH terms: Hydrogen Bonding
  12. Chantrapromma S, Kwong HC, Prachumrat P, Kobkeatthawin T, Chia TS, Quah CK
    Acta Crystallogr E Crystallogr Commun, 2019 Aug 01;75(Pt 8):1280-1283.
    PMID: 31417807 DOI: 10.1107/S2056989019010442
    In the title benzohydrazide derivative, C14H12N2O4, the azomethine C=N double bond has an E configuration. The hydrazide connecting bridge, (C=O)-(NH)-N=(CH), is nearly planar with C-C-N-N and C-N-N=C torsion angles of -177.33 (10) and -174.98 (12)°, respectively. The 4-hy-droxy-phenyl and 3,4-di-hydroxy-phenyl rings are slightly twisted, making a dihedral angle of 9.18 (6)°. In the crystal, mol-ecules are connected by N-H⋯O and O-H⋯O hydrogen bonds into a three-dimensional network, while further consolidated via π-π inter-actions [centroid-centroid distances = 3.6480 (8) and 3.7607 (8) Å]. The conformation is compared to those of related benzyl-idene-4-hy-droxy-benzohydrazide derivatives.
    Matched MeSH terms: Hydrogen Bonding
  13. Rahman ML, Kulkarni AD, Mohd Yusoff M, Kwong HC, Quah CK
    Acta Crystallogr E Crystallogr Commun, 2016 Mar 1;72(Pt 3):283-6.
    PMID: 27006787 DOI: 10.1107/S2056989016001614
    The title indolin-2-one compound, C28H23FN4O·C2H6O, crystallizes as a 1:1 ethanol solvate. The ethanol mol-ecule is disordered over two positions with refined site occupancies of 0.560 (14) and 0.440 (14). The pyrazole ring makes dihedral angles of 84.16 (10) and 85.33 (9)° with the indolin-2-one and indole rings, respectively, whereas the dihedral angle between indolin-2-one and indole rings is 57.30 (7)°. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming an inversion mol-ecule-solvate 2:2 dimer with R 4 (4)(12) ring motifs. The crystal structure is consolidated by π-π inter-action between pairs of inversion-related indolin-2-one rings [inter-planar spacing = 3.599 (2) Å].
    Matched MeSH terms: Hydrogen Bonding
  14. Suhud K, Heng LY, Hasbullah SA, Ahmad M, Kassim MB
    Acta Crystallogr E Crystallogr Commun, 2015 Apr 1;71(Pt 4):o225-6.
    PMID: 26029426 DOI: 10.1107/S2056989015003813
    In the title compound, C13H16N2O2S, the pyrrolidine ring has a twisted conformation on the central -CH2-CH2- bond. Its mean plane is inclined to the 4-meth-oxy-benzoyl ring by 72.79 (15)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds to the same O-atom acceptor, forming chains along [001]. The chains are linked via slipped parallel π-π inter-actions [inter-centroid distance = 3.7578 (13) Å], forming undulating slabs parallel to (100).
    Matched MeSH terms: Hydrogen Bonding
  15. Tiong ACY, Tan IS, Foo HCY, Lam MK, Mahmud HB, Lee KT
    J Colloid Interface Sci, 2022 Feb;607(Pt 2):1131-1141.
    PMID: 34571300 DOI: 10.1016/j.jcis.2021.09.042
    The synthesis of Janus nanosheets using κ-carrageenan (κ-Ca) as a green template endows a greener and more straightforward method compared to traditional approaches of using wax template. We hypothesize that the hydrogen bonding interaction between κ-Ca and graphene oxide (GO) allows partial masking of GO's single facet, paving the way for the asymmetric modification of the exposed surface. GO is first encapsulated within the porous hydrogel matrix formed by κ-Ca to isolate one of the facets. The exposed surface was then selectively hydrophobized to produce an amphiphilic asymmetrically modified graphene oxide (AMGO). The properties of AMGO synthesized under different κ-Ca/GO ratios were studied. The κ-Ca/GO interactions and the properties of GO and AMGO were investigated and characterized. AMGO was successfully produced with a yield of 90.37 % under optimized synthesis conditions. The separation of κ-Ca and AMGO was conducted without organic solvents, and the κ-Ca could be subsequently recovered. Furthermore, the porous hydrogel matrix formed by κ-Ca and GO exhibited excellent shape-retaining properties with high thermal tolerance of up to 50 °C. Given these benefits, this newly developed method endows sustainability and open the possibility of formulating more flexible material synthesis protocols.
    Matched MeSH terms: Hydrogen Bonding
  16. Ng SW, Chantrapromma S, Razak IA, Fun HK
    Acta Crystallogr C, 2001 Mar;57(Pt 3):291-2.
    PMID: 11250582
    The triclinic cell of the title compound contains 2C(12)H(24)N(+) x 2C(6)H(5)O(2)S(-) ion pairs that are linked by four hydrogen bonds [N...O = 2.728 (3) and 2.758 (3) A] across a centre of inversion.
    Matched MeSH terms: Hydrogen Bonding
  17. Usman A, Chantrapromma S, Fun HK, Poh BL, Karalai C
    Acta Crystallogr C, 2002 Mar;58(Pt 3):o136-8.
    PMID: 11870305
    In the title 1/2/2 adduct, C(4)H(12)N(2)(2+) x 2C(6)H(3)N(2)O(5)(-) x 2H(2)O, the dication lies on a crystallographic inversion centre and the asymmetric unit also has one anion and one water molecule in general positions. The 2,4-dinitrophenolate anions and the water molecules are linked by two O-H...O and two C-H...O hydrogen bonds to form molecular ribbons, which extend along the b direction. The piperazine dication acts as a donor for bifurcated N-H...O hydrogen bonds with the phenolate O atom and with the O atom of the o-nitro group. Six symmetry-related molecular ribbons are linked to a piperazine dication by N---H.O and C---H.O hydrogen bonds.
    Matched MeSH terms: Hydrogen Bonding
  18. Shanmuga Sundara Raj S, Fun HK, Zhang XJ, Tian YP, Xie FX, Ma JL
    Acta Crystallogr C, 2000 Oct;56 (Pt 10):1238-9.
    PMID: 11025310
    In the crystal structure of the title compound, C(11)H(16)N(4)OS, the phenyl ring and the thiosemicarbazone moiety from a dihedral angle of 7.7 (1) degrees. The crystal structure is governed by N-H.O and O-H.S hydrogen bonds leading to the formation of a two-dimensional network.
    Matched MeSH terms: Hydrogen Bonding
  19. Usman A, Nayar CR, Unnikrishnan PA, Sreeja PB, Prathapachandra Kurup MR, Fun HK
    Acta Crystallogr C, 2002 Dec;58(Pt 12):o724-6.
    PMID: 12466626
    The title molecule, C(13)H(13)N(3)O(3).H(2)O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H.O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H.O and one O-H.N hydrogen bond, which interconnect the molecular ribbons.
    Matched MeSH terms: Hydrogen Bonding
  20. Chantrapromma S, Usman A, Fun HK, Poh BL, Karalai C
    Acta Crystallogr C, 2002 Sep;58(Pt 9):o589-90.
    PMID: 12205398
    In the title ternary complex, C(10)H(9)N(2)(+).C(7)H(3)N(2)O(6)(-).C(7)H(4)N(2)O(6), the pyridinium cation adopts the role of the donor in an intermolecular N-H.O hydrogen-bonding interaction with the carboxylate group of the 3,5-dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N-H.O, one O-H.O and five C-H.O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C-H.O hydrogen bonds into a three-dimensional network.
    Matched MeSH terms: Hydrogen Bonding
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