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2009, Acta Crystallographica Section E Structure Reports Online
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46 pages
1 file
In the title compound, C(9)H(10)N(4)O(2), the pyridine ring is twisted by 16.5 (1)° from the mean plane defined by the remaining non-H atoms. An intra-molecular N-H⋯N inter-action is present. In the crystal, inter-molecular O-H⋯N and N-H⋯O hydrogen bonds link mol-ecules into layers parallel to the bc plane. The crystal packing exhibits π-π inter-actions indicated by the short distance of 3.649 (1) Å between the centroids of the pyridine rings of neighbouring mol-ecules.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C16H21N3O, the molecule adopts anEconformation about the central C=N double bond. The 2-methylpent-2-ene group is disordered over two sets of sites, with a refined occupancy ratio of 0.785 (8):0.215 (8). The dihedral angle between the essentially planar [the r.m.s. value for the major component is 0.021 (7) and its maximum deviation is 0.025 (4) Å; the r.m.s. value for the minor component is 0.03 (4) and its maximum deviation is 0.05 (3) Å] major and minor components of the 2-methylbut-2-ene group is 35.9 (13)°. In the crystal, C—H...O and N—H...O hydrogen bonds link the molecules, with the same O atom acting as the acceptor. This results inC11(4) andC11(5) [001] chains.
Acta Crystallographica Section E Structure Reports Online
The title compound, C14H12FN3O, adopts an E conformation with respect to the azomethine bond. The pyridyl and fluoro-benzene rings make dihedral angles of 38.58 (6) and 41.61 (5)° respectively with the central C(=O)N2CC unit, resulting in a non-planar mol-ecule. The inter-molecular inter-actions comprise two classical N-H⋯O and N-H⋯N hydrogen bonds and four non-classical C-H⋯O and C-H⋯F hydrogen bonds. These inter-actions are augmented by a weak π-π inter-action between the benzene and pyridyl rings of neighbouring mol-ecules, with a centroid-centroid distance of 3.9226 (10) Å. This leads to a three-dimensional supra-molecular assembly in the crystal system. The F atom is disordered over two sites in a 0.559 (3): 0.441 (3) ratio, through a 180° rotation of the fluoro-benzene ring.
Acta Crystallographica Section E Structure Reports Online, 2013
Key indicators: single-crystal X-ray study; T = 173 K; mean (C-C) = 0.003 Å; R factor = 0.046; wR factor = 0.130; data-to-parameter ratio = 14.5.
Acta Crystallographica Section E Structure Reports Online
The asymmetric unit of the title compound, C(21)H(25)ClN(2)O, contains four crystallographically independent molecules, which differ mainly in the orientation of the isobutyl groups. The benzene rings are almost orthogonal to each other, forming dihedral angles of 87.40 (6), 88.69 (6), 84.88 (6) and 85.12 (6)degrees in the four molecules. The crystal structure is stabilized by intermolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, together with C-H center dot center dot center dot pi interactions.
Acta Crystallographica Section E Structure Reports Online, 2009
… Section E: Structure …, 2009
In the title compound the pyridine ring A (C1C3/N1/C4/C5) and the benzene ring of vanilline B (C8C13) are planar with a maximum rms deviations of 0.0061 and 0.0122 Å respectively, from their mean square planes. The dihedral angle between A/B is 15.17 ...
Acta crystallographica. Section E, Crystallographic communications, 2016
The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intra-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bond. Twists are evident in the mol-ecule, as seen in the dihedral angles between the central core and the 2- and pyridin-3-yl rings of 8.91 (7) and 15.88 (6)°, respectively. The conformation about the C=C bond [1.3931 (17) Å] is Z, and the N atoms lie to the same side of the mol-ecule. In the mol-ecular packing, supra-molecular chains along the a axis are mediated by π(pyridin-2-yl)-π(pyridin-3-yl) inter-actions [inter-centroid distance = 3.7662 (9) Å]. The observation that chains pack with no directional inter-actions between them is consistent with the calculated electrostatic potential, which indicates that repulsive inter-actions dominate.
Acta Crystallographica Section E Structure Reports Online, 2012
Key indicators: single-crystal X-ray study; T = 100 K; mean (C-C) = 0.002 Å; R factor = 0.027; wR factor = 0.077; data-to-parameter ratio = 21.9.
Acta Crystallographica Section E Structure Reports Online, 2010
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