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23 citations found for Barnett, A.
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The title compound, C32H40N2O4, is a 1,10-diaza-18-crown-6 cryptand with an o-terphenyl bridge. In the polyether ring, two adjacent –CH2– groups are disordered with very nearly equal populations of two conformers. The ordered bond lengths are normal, with average C—C = 1.511 (3) Å, C—O = 1.421 (3) Å, and C—N = 1.466 (4) Å. The r.m.s. deviations of the three rings of the terphenyl bridge vary from 0.007 to 0.009 Å and the two rings ortho to one another are twisted by 50.75 (5) and 47.76 (4)° with respect to the third ring. The N
N distance is 5.408 (1) Å.
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The solvate structure of 1-chloro-3,4-dinitrobenzene with 1,4-dioxane, C6H3ClN2O4·C4H8N2, is reported. Alternating molecules of 3,4-dinitro-1-chlorobenzene and 1,4-dioxane are linked by C—H
O hydrogen bonds into a continuous two-dimensional sheet.
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The solvate structure of 3,4-dichloro-1-nitrobenzene with 1,4-dioxane, C6H3Cl2NO2·0.25C4H8N2, is reported. The asymmetric unit comprises two independent 3,4-dichloro-1-nitrobenzene molecules and half of a 1,4-dioxane molecule, the solvent molecule being disposed about a centre of inversion. Double chains of 3,4-dichloro-1-nitrobenzene are linked by Cl
Cl interactions and 1,4-dioxane molecules via C—H
O hydrogen bonds into a two-dimensional sheet.
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The polymorphic phase transition of 1,2,4,5-tetrachlorobenzene (TCB) has been investigated using neutron powder diffraction and single-crystal X-ray diffraction.
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In the title compound, [PdCl2(C6H4N2)2], the PdII cations occupy crystallographic inversion centres and adopt a slightly distorted square-planar coordination geometry. Adjacent molecules are linked into one-dimensional chains via long-range pairwise Pd
Cl interactions.
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The crystal structure of a 5-fluorouracil-thymine [5-fluoropyrimidine-2,4(1H,3H)-dione-5-methylpyrimidine-2,4(1H,3H)-dione, C4H3FN2O2·C5H6N2O2] solid solution has been determined. Both of the crystallographically independent sites can accommodate either 5-fluorouracil or thymine molecules, leading to occupational disorder [C5-xH6-3xFxN2O2·C5-yH6-3xFyN2O2, with x = 0.52 and y = 0.7 for determination (I), x = 0.55 and y = 0.69 for (II), and x = 0.67 and y = 0.76 for (III)]. The 5-fluorouracil-thymine ratio in the crystal structure is influenced by the 5-fluorouracil-thymine ratio in the crystallization solution, though it does not exactly mirror it. The crystal structure comprises interpenetrating hydrogen-bonded nets, containing four independent hydrogen bonds.
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A low-temperature redetermination of metaldehyde (systematic name: 2,4,6,8-tetramethyl-1,3,5,7-tetroxocane), (CH3-CHO)4 or C8H16O4, is reported, 69 years after the original determination [Pauling & Carpenter (1936). J. Am. Chem. Soc. 58, 1274-1278]. Metaldehyde crystallizes in the space group I4. The asymmetric unit contains one quarter of a molecule and the complete molecule is generated by the fourfold rotation axis.
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The solvate structure of 3,4-dichloro-1-nitrobenzene with aniline, 2C6H3Cl2NO2·C6H7N, is reported. Ribbons of 3,4-dichloronitrobenzene, formed by Cl
Cl and N—O
Cl interactions, are linked together via N—H
O hydrogen bonds with aniline into an undulating two-dimensional sheet.
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In the title compound, [Co(CH3CN)2(H2O)4](NO3)2, the CoII cations occupy crystallographic inversion centres and adopt a distorted octahedral coordination geometry, with trans-disposed acetonitrile ligands. Extensive hydrogen-bonding interactions between the coordinated water ligands and the nitrate counter-anions lead to the formation of a three-dimensional framework. There are substantial differences between the structure of the title compound at 150 K and the previously reported structure at 293 K.
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The X-ray structure of geranylgeranylglyceryl phosphate synthase from Thermoplasma volcanium is reported, and a phylogenetic analysis and parallel ancestral state reconstruction of the evolution of the enzyme are reported for the phylum Euryarchaeota.
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The structures of both known forms of the polymorphic material ortho-acetamidobenzamide have been determined by low-temperature neutron single-crystal diffraction.
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The title dimethyl sulfoxide (DMSO) solvate, C8H4FNO2·C2H6OS, was isolated during a manual crystallization screen on 7-fluoroisatin (7-fluoroindoline-2,3-dione). Molecules of 7-fluoroisatin are linked via C—H
O interactions to form chains parallel to the a direction, from which N—H
O hydrogen-bonded molecules of DMSO protrude.
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The title dimethyl sulfoxide (DMSO) solvate, C8H4FNO2·C2H6OS, was isolated during a manual crystallization screen on 5-fluoroisatin (5-fluoroindoline-2,3-dione). Molecules of 5-fluoroisatin are linked via C—H
O interactions to form chains parallel to (0
1) from which N—H
O hydrogen-bonded DMSO molecules protrude.
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The title compound, C9H7FN2O4, was isolated during a manual crystallization screen on 5-fluoroisatin (5-fluoroindoline-2,3-dione). Hydrogen-bonded ribbons of the oxindole are formed through pairs of N—H
O and O—H
O interactions. These ribbons then pack parallel to (092) and (09
) such that a herring-bone motif is established.
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The small-molecule single-crystal diffraction beamline (I19) at Diamond Light Source is described. Key technical details are explained and some recent scientific results are highlighted.
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