Displaying publications 1 - 20 of 692 in total

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  1. Rahman ML, Mohd Yusoff M, Ismail J, Kwong HC, Quah CK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Dec 1;70(Pt 12):499-502.
    PMID: 25552976 DOI: 10.1107/S1600536814023745
    The title compound, C16H14N2O3, has an E conformation about the azo-benzene [-N=N- = 1.2481 (16) Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7)°]. The O atoms of the carb-oxy-lic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carb-oxy-lic acid group make dihedral angles of 1.5 (14) and 3.8 (12)° with the benzene ring to which they are attached. In the crystal, mol-ecules are linked via pairs of O-H⋯O hydrogen bonds, forming inversion dimers. The dimers are connected via C-H⋯O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linked via C-H⋯π inter-actions, forming slabs parallel to (001).
  2. 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.
  3. Alzoman NZ, El-Emam AA, Ghabbour HA, Chidan Kumar CS, Fun HK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Dec 1;70(Pt 12):o1231-2.
    PMID: 25553016 DOI: 10.1107/S1600536814023861
    In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44 (8)°. In the crystal, C-H⋯π inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by π-π stacking inter-actions, with centroid-centroid distances of 3.6385 (7) Å, forming layers parallel to the bc plane.
  4. 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].
  5. Akhmad Aznan AM, Abdullah Z, Tiekink ER
    PMID: 25161500 DOI: 10.1107/S1600536814011532
    The 1:1 co-crystallization of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO) with 4-nitro-benzoic acid in ethanol-water (3/1) gave the salt dihydrate C6H13N2 (+)·C7H4NO4 (-)·2H2O, (1), whereas from methanol, the salt C6H14N2 (2+)·2C7H4NO4 (-), (2), was isolated. In (1), the cation and anion are linked by a strong N-H⋯O hydrogen bond, and the carboxyl-ate anion is close to planar [dihedral angle between terminal residues = 6.83 (9)°]. In (2), a three-ion aggregate is assembled by two N-H⋯O hydrogen bonds, and the carboxyl-ate anions are again close to planar [dihedral angles between terminal residues = 1.7 (3) and 5.9 (3)°]. Through the inter-vention of solvent water mol-ecules, which self-assemble into helical supra-molecular chains along the b axis, the three-dimensional architecture in (1) is stabilized by water-DABCO O-H⋯N and water-carboxyl-ate O-H⋯O hydrogen bonds, with additional stability afforded by C-H⋯O inter-actions. The global crystal structure comprises alternating layers of water mol-ecules and ion pairs stacked along the c axis. In the crystal of (2), the three-ion aggregates are assembled into a three-dimensional architecture by a large number of methyl-ene-carboxyl-ate/nitro C-H⋯O inter-actions as well as π-π contacts between inversion-related benzene rings [inter-centroid distances = 3.5644 (16) and 3.6527 (16) Å]. The cations and anions assemble into alternating layers along the c axis.
  6. 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.
  7. Burrett S, Taylor DK, Tiekink ER
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jul 1;70(Pt 7):o776-7.
    PMID: 25161564 DOI: 10.1107/S1600536814013543
    Four independent mol-ecules (A-D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal -C(Me)2OH groups [e.g. the range of Cmethyl-ene-Cmethine-Cquaternary-Ohy-droxy torsion angles is 52.7 (7)-57.1 (6)°, where the Cmethyl-ene atom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methyl-ene C atom adjacent to the methine C atom being the flap atom in each case. In each mol-ecule, the conformation of the seven-membered ring is a half-chair, with the Cmethyl-ene-Cmethine bond, flanked by methyl-ene C atoms, being the back of the chair. Supra-molecular helical chains along the b axis are found in the crystal packing, sustained by hy-droxy-epoxide O-H⋯O hydrogen bonding. Mol-ecules of A self-associate into a chain as do those of D. A third independent chain comprising B and C mol-ecules is also formed. The studied crystal is a pseudo-merohedral twin (minor component ca 21%).
  8. Haress NG, Ghabbour HA, El-Emam AA, Chidan Kumar CS, Fun HK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jul 1;70(Pt 7):o768-9.
    PMID: 25161558 DOI: 10.1107/S1600536814013269
    In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81 (10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -59.01 (17)°. An intramolecular C-H⋯S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N-H⋯O and C-H⋯O hydrogen bonds generate inversion-related dimers incorporating R 2 (1)(9) and R 2 (2)(8) loops. These dimers are connected into a chain extending along the a-axis direction by a second pair of inversion-related N-H⋯O hydrogen bonds, forming another R 2 (2)(8) loop. The crystal structure is further stabilized by weak inter-molecular C-H⋯π inter-actions, generating a three-dimensional network.
  9. Al-Omary FA, Ghabbour HA, El-Emam AA, Chidan Kumar CS, Fun HK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Jul 1;70(Pt 7):o766-7.
    PMID: 25161557 DOI: 10.1107/S1600536814013257
    The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007 Å) with a dihedral angle of 86.90 (7)°. In the crystal, molecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers that enclose R 2 (2)(8) loops. The crystal packing is further stabilized by weak C-H⋯π inter-actions that link adjacent dimeric units into supra-molecular chains extending along the a-axis direction.
  10. 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.
  11. 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].
  12. Adam F, Ameram N, Eltayeb NE
    PMID: 25249927 DOI: 10.1107/S1600536814016377
    In the title compound, C16H17N3OS, the dihedral angle between the planes of the benzene and pyridine rings is 71.33 (15)°. An intra-molecular N-H⋯O hydrogen bond is present. In the crystal, weak aromatic C-H⋯O hydrogen bonds link the mol-ecules into chains extending along a.
  13. 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.
  14. 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.
  15. Edison B, Balasubramani K, Thanigaimani K, Khalib NC, Arshad S, Razak IA
    Acta Crystallogr Sect E Struct Rep Online, 2014 Aug 1;70(Pt 8):o857-8.
    PMID: 25249908 DOI: 10.1107/S1600536814015220
    In the title mol-ecular salt, C4H6ClN4 (+)·C5H7O4 (-), the cation is essentially planar, with a maximum deviation of 0.037 (1) Å for all non-H atoms. The anions are self-assembled through O-H⋯O hydrogen bonds, forming a supra-molecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds with an R 2 (2)(8) ring motif. This motif further self-organizes through N-H⋯O and O-H⋯O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R 3 (2)(8), R 2 (2)(8), R 4 (2)(8), R 2 (2)(8) and R 3 (2)(8). In addition, another type of R 2 (2)(8) motif is formed by inversion-related pyrimidinium cations via N-H⋯N hydrogen bonds, forming a two-dimensional network parallel to (101).
  16. 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.
  17. 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.
  18. Haress NG, Ghabbour HA, El-Emam AA, Chidan Kumar CS, Fun HK
    Acta Crystallogr Sect E Struct Rep Online, 2014 Nov 1;70(Pt 11):o1144-5.
    PMID: 25484791 DOI: 10.1107/S1600536814021382
    In the mol-ecule of the title compound, C7H9ClN2O2, the conformation is determined by intra-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of -70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related mol-ecules are linked via a pair of N-H⋯O hydrogen bonds into R 2 (2)(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N-H⋯O hydrogen bond and weaker C-H⋯O hydrogen bonds. The crystal structure is further stabilized by a weak π-π inter-action [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.
  19. 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.
  20. Yamin BM, Rodis ML, Chee DN
    Acta Crystallogr Sect E Struct Rep Online, 2014 Oct 1;70(Pt 10):o1109.
    PMID: 25484699 DOI: 10.1107/S160053681402025X
    In the title compound, C10H19N3S, the cyclo-hexyl group adopts a chair conformation and adopts a position approximately syn to the thione S atom. The CN2S thio-urea moiety makes dihedral angle of 13.13 (10)° with the propan-2-yl-idene-amino group. An intra-molecular N-H⋯N hydrogen bond is noted. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R (2) 2(8) loops.
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