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Full-Text Articles in Physical Sciences and Mathematics
5-Methoxy-2-Methyl-4-Nitro-1-Phenyl-1h-Imidazole, Pawel Wagner, Maciej Kubicki
5-Methoxy-2-Methyl-4-Nitro-1-Phenyl-1h-Imidazole, Pawel Wagner, Maciej Kubicki
Australian Institute for Innovative Materials - Papers
The title compound, C11H11N3O3, contains two planar fragments, viz. the imidazole and phenyl rings. These rings are significantly twisted with respect one to another, with a dihedral angle of 63.99 (8)°. The nitro group is almost coplanar with the imidazole plane, while the methoxy group is almost perpendicular to it [the C—C—O—C torsion angle is 65.1 (4)°]. In spite of this, there is a short C(methoxy)—H...O(nitro) contact that might be regarded as an intramolecular hydrogen bond. Weak intermolecular C—H...N(imidazole) and C—H...O(nitro) hydrogen bonds create quite a complicated network that consists of …
2-Methyl-4-Nitro-1-(3-Pyridyl)-1h-Imidazole, Maciej Kubicki, Pawel Wagner
2-Methyl-4-Nitro-1-(3-Pyridyl)-1h-Imidazole, Maciej Kubicki, Pawel Wagner
Australian Institute for Innovative Materials - Papers
The imidazole and pyridine rings in the title compound, C9H8N4O4, are twisted with respect to one another, with a dihedral angle of 48.30 (4)°. The nitro group is almost coplanar with the imidazole plane. The crystal packing involves some weak C—H...N and C—H...O hydrogen bonds, of which the strongest, between the imidazole CH group and a nitro O atom [H...O 2.396 (15) Å], forms a centrosymmetric dimer.
Infrared Spectra Of The Li +_(H 2)N(N=1-3) Cation Complexes, C Emmeluth, B L. J Poad, C D. Thompson, G H. Weddle, E J. Bieske
Infrared Spectra Of The Li +_(H 2)N(N=1-3) Cation Complexes, C Emmeluth, B L. J Poad, C D. Thompson, G H. Weddle, E J. Bieske
Faculty of Science - Papers (Archive)
The Li+–(H2)n n = 1–3 complexes are investigated through infrared spectra recorded in the H–H stretch region (3980–4120 cm−1) and through ab initio calculations at the MP2∕aug-cc-pVQZ level. The rotationally resolved H–H stretch band of Li+–H2 is centered at 4053.4 cm−1 [a −108 cm−1 shift from the Q1(0) transition of H2]. The spectrum exhibits rotational substructure consistent with the complex possessing a T-shaped equilibrium geometry, with the Li+ ion attached to a slightly perturbed H2 molecule. Around 100 rovibrational transitions belonging to …
Crystallization And Diffraction Data Of 1h-3-Hydroxy-4-Oxoquinoline 2,4-Dioxygenase: A Cofactor-Free Oxygenase Of The Alpha/Beta-Hydrolase Family, Ruhu Qi, Susanne Fetzner, Aaron J. Oakley
Crystallization And Diffraction Data Of 1h-3-Hydroxy-4-Oxoquinoline 2,4-Dioxygenase: A Cofactor-Free Oxygenase Of The Alpha/Beta-Hydrolase Family, Ruhu Qi, Susanne Fetzner, Aaron J. Oakley
Faculty of Science - Papers (Archive)
1H-3-Hydroxy-4-oxoquinoline 2,4-dioxygenase (QDO) from Pseudomonas putida 33/1 catalyses the oxygenolysis of 1H-3-hydroxy-4-oxoquinoline to form N-formylanthranilic acid and carbon monoxide without the aid of cofactors. Both N-terminally His6-tagged and native QDO were overexpressed in Escherichia coli and purified by conventional chromatographic procedures. Untagged QDO, but not His6-tagged QDO, was crystallized by the vapour-diffusion method, giving hexagonal bipyramid crystals belonging to space group P6(1)22. Selenomethionine-containing native QDO was prepared and crystallized under identical conditions. The unit-cell parameters were a = b = 90.1, c = 168.6 A, alpha = beta = 90, gamma = 120 degrees. Using synchrotron radiation, these crystals diffract …
Crystal Packing Of Two 5-Substituted 2-Methyl-4-Nitro-1h-Imidazoles, Pawel Wagner, Krzysztof Swierczek, Maciej Kubicki
Crystal Packing Of Two 5-Substituted 2-Methyl-4-Nitro-1h-Imidazoles, Pawel Wagner, Krzysztof Swierczek, Maciej Kubicki
Australian Institute for Innovative Materials - Papers
Infinite chains connected by N-H...N hydrogen bonding form the primary packing motif in two closely related 4-nitroimidazole derivatives, viz. 5-bromo-2-methyl-4-nitro-1H-imidazole, C4H4BrN3O2, (I), and 2-methyl-4-nitro-1H-imidazole-5-carbonitrile, C5H4N4O2, (II). These chains are almost identical, even though in (II) there are two symmetry-independent molecules in the asymmetric unit. The differences appear in the interactions between the chains; in (I), there are strong C-Br...O halogen bonds, which connect the chains into a two-dimensional grid, while in (II), the cyano group does not participate in specific interactions and the chains are only loosely connected into a three-dimensional structure.
2-Methyl-4-Nitro-1-(4-Nitrophenyl)-1h-Imidazole, Pawel Wagner, Maciej Kubicki
2-Methyl-4-Nitro-1-(4-Nitrophenyl)-1h-Imidazole, Pawel Wagner, Maciej Kubicki
Australian Institute for Innovative Materials - Papers
In the title compound, C10H8N4O4, two planar fragments, viz. the imidazole and nitrophenyl rings, are tilted at a dihedral of 57.89 (7)°. The nitro groups are twisted with respect to the neighbouring ring planes; the dihedral angle is 7.0 (3)° for imidazole and 9.68 (8)° for benzene. The crystal structure consists of centrosymmetric dimers generated by C—H...O hydrogen bonds, which are connected by C—H...N hydrogen bonds into rows along the [001] direction. The neighbouring rows are connected via C—H...O interactions into a two-dimensional network in the bc plane.
2-Methoxy-1-Methyl-4-Nitro-1h-Imidazole, Maciej Kubicki, Pawel Wagner
2-Methoxy-1-Methyl-4-Nitro-1h-Imidazole, Maciej Kubicki, Pawel Wagner
Australian Institute for Innovative Materials - Papers
The molecule of the title compound, C5H7N3O3, is approximately planar. The maximum deviation from the least-squares plane calculated for all non-H atoms is 0.054 (2) Å. The dihedral angles between the mean plane of the imidazole ring [planar within 0.0017 (6) Å] and the planes of the nitro and methoxy groups are 2.9 (1) and 1.2 (1)°, respectively. The molecules are held together by weak C—H...N and C—H...O interactions and by van der Waals forces.