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170 citations found for Hursthouse, M
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The bond distances in the molecule of the title compound, C19H14N2O4, provide evidence for electronic polarization in the aminoarylpropenone fragment and for bond fixation in the quinolinone unit. Molecules are linked by N-H
O and C-H
O hydrogen bonds into chains in which centrosymmetric rings of R22(8) and R22(18) types alternate, and these chains are linked into sheets by a single aromatic
-
stacking interaction.
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4-Hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine, C12H15NO, (I), and its 7-fluoro and 7-chloro analogues, namely 7-fluoro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine, C12H14FNO, (II), and 7-chloro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine, C12H14ClNO, (III), are isomorphous, but with variations in the unit-cell dimensions which preclude in compound (III) one of the weaker intermolecular interactions found in compounds (I) and (II). Thus the compounds are not strictly isostructural in terms of the structurally significant intermolecular interactions, although the corresponding atomic coordinates are very similar. The azepine rings adopt chair conformations. The molecules are linked by a combination of N—H
O and O—H
N hydrogen bonds into chains of edge-fused R33(10) rings, which in compounds (I) and (II) are further linked into sheets by a single C—H
π(arene) hydrogen bond. The significance of this study lies in its observation of isomorphism in compounds (I)–(III), and its observation of a sufficient variation in one of the cell dimensions effectively to alter the range of significant hydrogen bonds present in the crystal structures.
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The title compound, C18H12S, comprises five fused rings forming an essentially planar molecule, with a total puckering amplitude (Q) of 0.032 Å and a maximum deviation from the mean plane of 0.014 (4) Å for the C atoms of the methylene groups. A crystallographic mirror plane orthogonal to the molecular plane passes through the S atom and the midpoint of the opposite C—C bond within the central five-membered ring. The molecules lie in layers, forming edge-to-face C—H
π interactions, with a separation of 2.66 Å between one H atom of the methylene group and the centroid of an adjacent indene ring.
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The crystal structures of the title compounds, [Ru(C7H9Si)2(C26H24P2)2] and [Ru(C4H)2(C26H24P2)2], are described. The metal centre in both complexes has an octahedral coordination geometry, with mutually trans buta-1,3-diynyl ligands forming pseudo-linear ruthenium-centred polyyne chains.
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The crystal structures of N3P3Cl5(NHBut) and N3P3Cl2(NHBut)4 have been determined at 120 K, and those of N3P3Cl6 and N3P3Cl4(NHBut)2 have been redetermined at 120 K. These are compared with the known structure of N3P3(NHBut)6, which was studied at 150 K. Molecular parameters and hydrogen-bonding motifs are discussed and compared in the light of their chemical and physical properties.
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The title compound, C36H30NP2+·I-, was obtained accidently from crystallization of a reaction mixture containing [(Ph3P)2N]OH and B(OH)3, which was contaminated with MeI. There are two independent [(Ph3P)2N]+ cations and two I- anions within the asymmetric unit. The central PNP angles are non-linear [137.6 (2) and 134.4 (2)°] and the phenyl substituents on P centres adopt different conformations within these two cations.
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The structure of the title salt, C24H20P+·H8B3-, at 120 (2) K has triclinic (P1) symmetry with an unusual Z = 5, although there is pseudosymmetry observed with the tetraphenylphosphonium cations exhibiting I
symmetry. One of the anions is disordered over two sets of sites with refined occupancies of 0.478 (11) and 0.522 (11).
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The synthesis and crystal structures of N3P3Cl5[N(CH2Ph)2], N3P3Cl4[N(CH2Ph)2]2, N3P3Ph2Cl3[N(CH2Ph)2] and N3P3Ph2Cl2[N(CH2Ph)2]2 are reported. These compounds are included in two series of crystal structures that are used to investigate steric and electronic effects in substituted cyclophosphazenes.
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The syntheses and crystal structures of six new cis-ansa derivatives N3P3Ph2[O(CH2CH2O)4]R2 (R = Cl, OCH2CF3, OPh, OMe, NHPh, NHBut) are reported and the observed relationship between molecular parameters of the N3P3 ring and substituent basicity constants is discussed.
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The crystal structure determination of the title compound, C13H15IO4, has allowed the relative stereochemistry between the tetrasubstituted C atoms on the tetrahydrofuran moiety to be confirmed. The title compound is a precursor of the ionophoric antibiotic Aplasmomycin. The compound is involved in both intra- and intermolecular hydrogen bonding, the latter link the molecules into chains running along the b axis.
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4,4′-(Phenylmethylene)bis(6-allyl-3-chloro-2-methylaniline), C27H28Cl2N2, (I), and 4,4′-(2-thienylmethylene)bis(6-allyl-3-chloro-2-methylaniline), C25H26Cl2N2S, (II), adopt similar molecular conformations, although the thienyl group in (II) exhibits orientational disorder over two sets of sites with occupancies of 0.614 (3) and 0.386 (3). The amino groups in both compounds are pyramidal. A single N—H
N hydrogen bond links the molecules of (I) into cyclic centrosymmetric dimers. Molecules of (II) are linked by an ordered C—H
π(arene) hydrogen bond to form cyclic centrosymmetric dimers, and these dimers are linked into statistically interrupted chains by a second C—H
π(arene) hydrogen bond involving a donor in the minor component of the disordered thienyl unit.
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A new crystal form of 2-methyl-6-nitroaniline, C7H8N2O2, crystallizing with Z′ = 2 in the space group P21/c, has been identified during screening for salts and cocrystals. The different N—H
O hydrogen-bonding synthons result in linear V-shaped chains in the new polymorph, rather than the helical chain arrangement seen in the known form where Z′ = 1. The presence of a second component during crystallization appears to have determined the resultant crystal form of 2-methyl-6-nitroaniline.
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The title compound, C16H36N+·C28H36N4·F-·CH2Cl2, is a calix[4]pyrrole macrocycle acting as a fluoride receptor by means of hydrogen bonding. Geometric comparisons with the previously published non-isostructural chloride-bound analogue are presented.
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The title compound, C44H52N4·C2H5OH, is a calix[4]pyrrole-type macrocycle acting as a receptor, by means of hydrogen-bond interactions to an ethanol solvent. The pyrrole groups are arranged in a 1,3-alternate conformation which gives rise to disorder in the ethanol guest, due to its ability to coordinate both above and below the plane of the macrocycle.