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4-{[2-(2,4-Dinitro-phen-yl)hydrazinyl-idene](phen-yl)meth-yl}-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol monosolvate.

ABSTRACT: In the title compound, C23H18N6O5·C2H6O, all three benzene rings lie in an approximate plane [maximum deviation = 0.2688 (16) Å] that makes an angle of 53.56 (3)° with the plane of the pyrazolone ring. Intra-molecular N-H⋯O hydrogen bonds occur. In the crystal, the ethanol solvent mol-ecule links adjacent mol-ecules through N-H⋯O-H⋯O hydrogen bonds, leading to an infinite chain along the c-axis direction. The ethyl group of the ethanol solvent mol-ecule is disordered over two set of sites in a 0.762 (5):0.238 (5) ratio.

SUBMITTER: Idemudia OG

PROVIDER: S-EPMC3588976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(14)H(11)ClN(4)O(4), with the same E conformation about the C=N double bond. The mol-ecules are approximately planar, with a dihedral angle between the benzene rings of 10.24 (12)° in one mol-ecule and 4.73 (12)° in the other. In both mol-ecules, the ortho-nitro groups of the 2,4-dinitro-phenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each mol-ecule, intra-molecular N-H⋯O hydrogen bonds generate S(6) ring motifs. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions into sheets parallel to the (-102) plane. These sheets are stacked by π-π inter-actions, with centroid-centroid distances of 3.7008 (14) and 3.7459 (14) Å. A Cl⋯O short contact [3.111 (2) Å] is observed.

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Project description:In the title compound, C(13)H(9)ClN(4)O(4), there are two crystallographically independent mol-ecules in the asymmetric unit, which have very similar conformations. The C=N-N angles in each independent mol-ecule are 115.0 (2) and 116.6 (2)°, which are significantly smaller than the ideal value of 120° expected for sp(2)-hybridized N atoms. This is probably a consequence of repulsion between the nitro-gen lone pairs and the adjacent N-N bonds. Two bifurcated intra-molecular N-H⋯O hydrogen bonds help to establish the mol-ecular conformation and consolidate the crystal packing.

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