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5,7-Dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium picrate.

ABSTRACT: In the cation of the title compound, C(7)H(13)N(2) (+)·C(6)H(2)N(3)O(7) (-), the seven-membered 1,4-diazepine ring forms a twist chair conformation. The two o-nitro groups in the anion are twisted by 35.0?(7) and 36.0?(9)° from the benzene ring. In the crystal, N-H?O hydrogen bonds between the cation and anion along with weak C-H?O hydrogen bonds produce chains along the b axis. C-H?O hydrogen bonds connecting the chains are also present.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC2979234 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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5,7-Dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium picrate.

Jasinski Jerry P JP Butcher Ray J RJ Yathirajan H S HS Narayana B B Prakash Kamath K K

Acta crystallographica. Section E, Structure reports online 20100428 Pt 5

In the cation of the title compound, C(7)H(13)N(2) (+)·C(6)H(2)N(3)O(7) (-), the seven-membered 1,4-diazepine ring forms a twist chair conformation. The two o-nitro groups in the anion are twisted by 35.0 (7) and 36.0 (9)° from the benzene ring. In the crystal, N-H⋯O hydrogen bonds between the cation and anion along with weak C-H⋯O hydrogen bonds produce chains along the b axis. C-H⋯O hydrogen bonds connecting the chains are also present. ...[more]

PMID: 21579226

Similar Datasets

(E)-5-(2-Chloro-phen-yl)-7-ethyl-2-oxo-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-4-ium 2,4,6-trinitro-phenolate.

Project description:In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H?O hydrogen bonds, as well as C-H?O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99?(6)° with the benzene ring bonded to it.

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Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones.

Project description:Nine 3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones (17-25), some of which contain fluoro-substituents, have been regiospecifically prepared by reaction of 2,3-diaminopyridines with ethyl aroylacetates. In two cases, open intermediates have been isolated and these are related to the reaction pathway. The X-ray crystal structure of 1-methyl-4-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one (23) has been solved (formula, C15H13N3O; crystal system, monoclinic; space group, C2/c). This is an asymmetric unit constituted by a single nonplanar molecule and its conformational enantiomer due to the presence of the seven-membered diazepin-2-one moiety, which introduces a certain degree of torsion in the adjacent pyridine ring. The 1H, 13C, 15N, and 19F NMR spectra were obtained and the chemical shifts, together with those of the previously published 1,3-dihydro-2H-benzo[b][1,4]diazepin-2-ones (1-16), i.e., a total of 544 values, were successfully compared with the chemical shifts calculated at the gauge invariant atomic orbital (GIAO)/Becke, three-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,p) level. The seven-membered ring inversion barrier in 5-benzyl-2-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one (25) was determined and, in conjunction with the data from the literature, compared with the B3LYP/6-311++G(d,p) computed values. This allowed the determination of several structural effects. The rotation about the exocyclic N1-CR bond was also calculated and its dynamic properties were discussed.

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1,1-Dimethyl-hydrazin-1-ium picrate.

Project description:In the title compound, C(2)H(9)N(2) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angles between the mean planes of the three nitro groups and the benzene ring are 63.5?(3), 10.5?(2) and 10.4?(2)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into a two-dimensional network parallel to (001).

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4-((E)-{2-[N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carboximido-yl]benzyl-idene}amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one.

Project description:The title compound, C(30)H(28)N(6)O(2), is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E)-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes inter-sect at angles of 32.35?(11) and 38.59?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the b axis and give rise to a C(1) (1)(14)C(1) (1)(14) and a R(2) (2)(12) pattern on different levels of graph-set analysis. The shortest inter-centroid distance between two centroids was found at 4.2074?(11)?Å between the two five-membered heterocycles.

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