Displaying publications 1 - 20 of 692 in total

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  1. Shahid HA, Jahangir S, Shah SA, Zaki HM, Naz H
    Acta Crystallogr Sect E Struct Rep Online, 2014 Dec 1;70(Pt 12):o1237-8.
    PMID: 25553019 DOI: 10.1107/S1600536814023927
    In the title compound, C15H15N3O6, the dihedral angle between the planes of the benzene and imidazole rings is 34.93 (10)°. An intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, O-H⋯N hydrogen bonds link the mol-ecules into chains parallel to the c axis.
  2. Shawkataly OB, Hussien Abdelnasir HM, Rosli MM
    Acta Crystallogr Sect E Struct Rep Online, 2014 Oct 1;70(Pt 10):m351.
    PMID: 25484676 DOI: 10.1107/S1600536814020066
    In the title compound, [SbBr(C10H7)2], the Sb(III) atom has a distorted trigonal-pyramidal coordination geometry and the planes of the two naphthalene ring systems make a dihedral angle of 80.26 (18)°. An intra-molecular C-H⋯Br hydrogen bond forms an S(5) ring motif. In the crystal, weak C-H⋯Br inter-actions link the mol-ecules into helical chains along the b-axis direction.
  3. Tajuddin AM, Bahron H, Hanafiah RM, Ibrahim N, Fun HK, Chantrapromma S
    Acta Crystallogr Sect E Struct Rep Online, 2014 Oct 1;70(Pt 10):252-5.
    PMID: 25484666 DOI: 10.1107/S1600536814020546
    The asymmetric unit of the title complex, [Ni(C14H11FNO)2], contains one-half of the mol-ecule with the Ni(II) cation lying on an inversion centre coordinated by a bidentate Schiff base anion. The cationic Ni(II) center is in a distorted square-planar coordination environment chelated by the imine N and phenolate O donor atoms of the two Schiff base ligands. The N and O donor atoms of the two ligands are mutually trans with Ni-N and Ni-O bond lengths of 1.9242 (10) and 1.8336 (9) Å, respectively. The fluoro-phenyl ring is almost orthogonal to the coordination plane and makes a dihedral angle of 82.98 (7)° with the phenolate ring. In the crystal, mol-ecules are linked into screw chains by weak C-H⋯F hydrogen bonds. Additional C-H⋯π contacts arrange the mol-ecules into sheets parallel to the ac plane.
  4. Low ML, Ravoof TB, Tahir MI, Crouse KA, Tiekink ER
    Acta Crystallogr Sect E Struct Rep Online, 2014 Nov 1;70(Pt 11):o1207-8.
    PMID: 25484832 DOI: 10.1107/S1600536814023228
    In the title salt of an S-substituted di-thio-carbazate, C16H16N3S2 (+)·Cl(-), the dihedral angles between the almost planar (r.m.s deviation = 0.005 Å) central CN2S2 residue and the terminal pyridinium and phenyl rings are 80.09 (11) and 3.82 (11)°, respectively, indicating the cation has an L-shape; the amine H and thione S atoms are syn. The conformation about each of the imine [1.376 (3) Å] and ethene [1.333 (4) Å] bonds is E. The shortened C-C bond [1.444 (4) Å] linking the double bonds is consistent with conjugation in this part of the mol-ecule. In the crystal, supra-molecular layers with a jagged topology are formed by charged-assisted amine-H⋯Cl(-) and pyridinium-N(+)-H⋯Cl(-) hydrogen bonds. The layers stack along the a axis with no specific directional inter-actions between them.
  5. Zukerman-Schpector J, Caracelli I, Stefani HA, Khan AN, Tiekink ER
    Acta Crystallogr Sect E Struct Rep Online, 2014 Oct 1;70(Pt 10):o1122-3.
    PMID: 25484707 DOI: 10.1107/S1600536814020832
    In the title compound, C15H20BrNO2, there are two independent mol-ecules (A and B) comprising the asymmetric unit and these adopt very similar conformations. In A, the dihedral angle between the CO2 and MeC=CMe2 groups is 80.7 (3)°, and these make dihedral angles of 3.5 (3) and 84.09 (16)°, respectively, with the bromo-benzene ring. The equivalent dihedral angles for mol-ecule B are 78.4 (3), 2.1 (3) and 78.37 (12)°, respectively. The most prominent inter-actions in the crystal packing are amine-N-H⋯O(carbon-yl) hydrogen bonds between the two independent mol-ecules, resulting in non-centrosymmetric ten-membered {⋯OC2NH}2 synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.
  6. Dhanabalan N, Thanigaimani K, Arshad S, Razak IA, Santhanaraj KJ
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jun 1;70(Pt 6):o657-8.
    PMID: 24940241 DOI: 10.1107/S160053681401023X
    The asymmetric unit of the title hydrated salt, C13H11N2 (+)·C7H6NO2 (-)·2H2O, consists of two independent 9-amino-acridinium cations, two 4-amino-benzoate anions and four water mol-ecules. Both 9-amino-acridinium cations are essentially planar, with maximum deviations of 0.034 (1) and 0.025 (2) Å, and are protonated at the pyridine N atoms. The 4-amino-benzoate anions are approximately planar, with dihedral angles of 9.16 (19) and 5.4 (2)° between the benzene ring and the carboxyl-ate group. In the crystal, the two independent anions are connected by N-H⋯O hydrogen bonds, forming a layer parallel to (100). The layers are connected through the cations by N-H⋯N and N-H⋯O hydrogen bonds. The water mol-ecules, which form O-H⋯O hydrogen-bonded chains along the b-axis direction, connect the anions and the cations by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal structure also features π-π inter-actions [centroid-centroid distances = 3.6343 (9)-3.8366 (10) Å] and a C-H⋯π inter-action.
  7. Joseph B, Sithambaresan M, Kurup MR, Ng SW
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jun 1;70(Pt 6):m211-2.
    PMID: 24940200 DOI: 10.1107/S1600536814010150
    The molecule of the title complex, [Ni2(C21H15N3O5)2(H2O)4]·4C3H7NO, is located on an inversion centre. This results in a dimeric Ni(II) complex, with the two Ni(II) atoms bridged by phenolate O atoms. The tridentate ligand is chelated to each Ni(II) atom via one N and two O atoms of the imino-late form of the hydrazide moiety, which has the same conformation as the free ligand. The coordination geometry around each Ni(II) ion is slightly distorted octa-hedral. A supra-molecular three-dimensional architecture is created by dominant inter-molecular O-H⋯N, O-H⋯O and C-H⋯O hydrogen-bonding inter-actions. These are augmented by two C-H⋯π inter-actions and a π-π inter-action with a centroid-centroid distance of 3.681 (2) Å.
  8. Ngah N, Mohamed NA, Yamin BM, Mohd Zaki H
    PMID: 24940277 DOI: 10.1107/S1600536814011404
    In the title compound, C10H11FN3O3S, the 2-fluoro-benzoyl and proponic acid groups maintain a trans-cis conformation with respect to the thiono C=S bond across their C-N bonds. The propionic acid group adopts an anti conformation about the C-C bond, with an N-C-C-C torsion angle of 173.8 (2)°. The amino groups are involved in the formation of intra-molecular N-H⋯O and N-H⋯F hydrogen bonds. In the crystal, pairs of O-H⋯O hydrogen bonds link mol-ecules into inversion dimers.
  9. Rahman ML, Srinivasa HT, Mohd Yusoff M, Kwong HC, Quah CK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jun 1;70(Pt 6):o696-7.
    PMID: 24940271 DOI: 10.1107/S1600536814010642
    The asymmetric unit of the title compound, C17H18O3, comprises three independent mol-ecules with similar geometries. In each mol-ecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three mol-ecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, mol-ecules are oriented with respect to their carbonyl groups, forming head-to-head dimers via O-H⋯O hydrogen bonds. Adjacent dimers are further inter-connected by C-H⋯O hydrogen bonds into chains along the a-axis direction. The crystal structure is further stabilized by weak C-H⋯π inter-actions.
  10. Abosadiya HM, Hasbullah SA, Yamin BM, Fadzil AH
    PMID: 24940263 DOI: 10.1107/S1600536814011209
    The title compound, C10H10BrClN2OS, adopts a trans-cis conformation with respect to the position of the 3-chloro-propanoyl and 4-bromo-phenyl groups, respectively, against the thiono C=S bond across their C-N bonds. The benzene ring makes a dihedral angle of 9.55 (16)° with the N2CS thio-urea moiety. Intra-molecular N-H⋯O and C-H⋯S hydrogen bonds occur. In the crystal, mol-ecules are linked into chains along the c-axis direction by N-H⋯S, C-H⋯S and C-H⋯O hydrogen bonds.
  11. Abosadiya HM, Hasbullah SA, Yamin BM, Fadzil AH
    PMID: 24940255 DOI: 10.1107/S1600536814009295
    The two independent mol-ecules in the asymmetric unit of the title compound, C11H12Cl2N2OS, exhibit different conformations, with the benzene ring and the N2CS thio-urea group forming dihedral angles of 87.40 (18) and 69.42 (15)°. An intra-molecular N-H⋯O hydrogen bond is present in each mol-ecule. Two further N-H⋯O hydrogen bonds link the independent mol-ecules into a dimer. In the crystal, the dimers are linked by N-H⋯S and C-H⋯S hydrogen bonds, forming chains parallel to the c axis.
  12. Firdausiah S, Salleh Huddin AA, Hasbullah SA, Yamin BM, Yusoff SF
    Acta Crystallogr Sect E Struct Rep Online, 2014 Sep 1;70(Pt 9):o915-6.
    PMID: 25309250 DOI: 10.1107/S1600536814015761
    In the title compound, C15H11F2N3O2S, the dihedral angle between the fluoro-benzene rings is 88.43 (10)° and that between the central semithiocarbazide grouping is 47.00 (11)°. The dihedral angle between the amide group and attached fluoro-benzene ring is 50.52 (11)°; the equivalent angle between the carbonyl-thio-amide group and its attached ring is 12.98 (10)°. The major twists in the mol-ecule occur about the C-N-N-C bonds [torsion angle = -138.7 (2)°] and the Car-Car-C-N (ar = aromatic) bonds [-132.0 (2)°]. An intra-molecular N-H⋯O hydrogen bond occurs, which generates an S(6) ring. In the crystal, the mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds, generating (001) sheets. Weak C-H⋯O and C-H⋯F inter-actions are also observed.
  13. Zukerman-Schpector J, Maganhi SH, Moran PJ, de Paula BR, Nucci PR, Tiekink ER
    Acta Crystallogr Sect E Struct Rep Online, 2014 Sep 1;70(Pt 9):o1020-1.
    PMID: 25309202 DOI: 10.1107/S1600536814018327
    In the title compound, C17H15NO4, the conformation about the C=C double bond [1.348 (2) Å] is E with the ketone group almost co-planar [C-C-C-C torsion angle = 7.2 (2)°] but the phenyl group twisted away [C-C-C-C = 160.93 (17)°]. The terminal aromatic rings are almost perpendicular to each other [dihedral angle = 81.61 (9)°] giving the mol-ecule an overall U-shape. The crystal packing feature benzene-C-H⋯O(ketone) contacts that lead to supra-molecular helical chains along the b axis. These are connected by π-π inter-actions between benzene and phenyl rings [inter-centroid distance = 3.6648 (14) Å], resulting in the formation of a supra-molecular layer in the bc plane.
  14. Shawkataly OB, Khan IA, Sirat SS, Rosli MM
    Acta Crystallogr Sect E Struct Rep Online, 2014 Aug 1;70(Pt 8):m293-4.
    PMID: 25249878 DOI: 10.1107/S1600536814015475
    The asymmetric unit of the title compound, [Ru3(C19H17P)(C25H22P2)(CO)9], consists of two independent mol-ecules. The bis-(di-phenyl-phosphan-yl)methane ligand bridges an Ru-Ru bond and the benzyl-diphenyl-phosphane ligand binds to the third Ru atom. The Ru-Ru bond cis to the benzyl-diphenyl-phosphane ligand is the longest of the three Ru-Ru bonds in both mol-ecules. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming layers parallel to the ac plane. C-H⋯π contacts further stabilize the crystal packing.
  15. Bahron H, Tajuddin AM, Ibrahim WN, Chantrapromma S, Fun HK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Aug 1;70(Pt 8):m289-90.
    PMID: 25249876 DOI: 10.1107/S1600536814015025
    In the title complex, [Pd(C16H16NO2)2]·CHCl3, the Pd(II) cation lies on an inversion center. One Cl atom of the CHCl3 solvent mol-ecule lies on a twofold axis and the C-H group is disordered with equal occupancies about this axis with the other Cl atom in a general position with full occupancy. The Pd(II) cation is four-coordinate and adopts a square-planar geometry via coordination of the imine N and phenolic O atoms of the two bidentate Schiff base anions. The N and O atoms of these ligands are mutually trans. The plane of the benzene ring makes a dihedral angle of 73.52 (10)° with that of the meth-oxy-phenolate ring. In the crystal, mol-ecules of the Pd(II) complex are arranged into sheets parallel to the ac plane, and the chloro-form solvent mol-ecules are located in the inter-stitial areas between the complex mol-ecules. Weak inter-molecular C-H⋯O and C-H⋯π inter-actions stabilize the packing.
  16. Bahron H, Tajuddin AM, Ibrahim WN, Fun HK, Chantrapromma S
    Acta Crystallogr Sect E Struct Rep Online, 2014 Aug 1;70(Pt 8):104-6.
    PMID: 25249867 DOI: 10.1107/S160053681401650X
    The asymmetric unit of the title compound, [Ni(C15H14NO2)2], comprises an Ni(II) cation, lying on an inversion centre, and a Schiff base anion that acts as a bidentate ligand. The Ni(II) cation is in a square-planar coordination environment binding to the imine N and phenolate O atoms of the two Schiff base ligands. The N- and O-donor atoms of the two ligands are mutually trans, with Ni-N and Ni-O bond lengths of 1.9191 (11) and 1.8407 (9) Å, respectively. The plane of the meth-oxy-benzene ring makes a dihedral angle of 84.92 (6)° with that of the phenolate ring. In the crystal, mol-ecules are linked into screw chains by weak C-H⋯O hydrogen bonds. Additional C-H⋯O hydrogen bonds, together with C-H⋯π contacts, arrange the mol-ecules into sheets parallel to the ac plane.
  17. Aznan AM, Abdullah Z, Lee VS, Tiekink ER
    Acta Crystallogr Sect E Struct Rep Online, 2014 Aug 1;70(Pt 8):58-61.
    PMID: 25249854 DOI: 10.1107/S1600536814012227
    The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].
  18. Burrett S, Taylor DK, Tiekink ER
    PMID: 25161551 DOI: 10.1107/S1600536814012938
    The title compound, C15H24O2 [systematic name: (4S,4aR,6R,8aR)-4a-hy-droxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydro-naphthalen-1(2H)-one], features two edge-shared six-membered rings with the hydroxyl and methyl substituents at this bridge being trans. One adopts a flattened chair conformation with the C atoms bearing the carbonyl and methyl substituents lying 0.5227 (16) and 0.6621 (15) Å, respectively, above and below the mean plane through the remaining four C atoms (r.m.s. deviation = 0.0145 Å). The second ring, bearing the prop-1-en-2-yl group, has a chair conformation. Supra-molecular helical chains along the b axis are found in the crystal packing, which are sustained by hy-droxy-carbonyl O-H⋯O hydrogen bonding.
  19. Sultan S, Taha M, Shah SA, Yamin BM, Zaki HM
    PMID: 25161546 DOI: 10.1107/S1600536814011568
    The title compound, C12H8ClFN2OS, is a hydrazide derivative adopting an E conformation with an azomethine N=C double bond length of 1.272 (2) Å. The mol-ecular skeleton is approximately planar; the terminal five- and six-membered rings form a dihedral angle of 5.47 (9)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds into zigzag chains propagating in [100].
  20. Purushothaman M, Thanigaimani K, Arshad S, Silambarasan S, Razak IA, Ali KM
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jul 1;70(Pt 7):o812-3.
    PMID: 25161592 DOI: 10.1107/S1600536814014354
    In the title compound, C14H12ClN5, the di-hydro-pyridine ring adopts a shallow boat conformation. The dihedral angle between the plane of this ring and that of the chloro-benzene ring is 69.15 (15)°. In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯Cl hydrogen bonds, generating (001) sheets.
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