Dataset Information

Crystal structure of (E)-N'-(3,4-di-fluoro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide.

ABSTRACT: In the title compound, C14H12F2N2O2S, the dihedral angle between the aromatic rings is 70.23?(8)° and the S-N-N=C torsion angle is 172.11?(11)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into [100] C(4) chains, with adjacent mol-ecules in the chain related by translational symmetry. The chains are linked by weak C-H?F and C-H?O inter-actions, thereby forming a three-dimensional network.

SUBMITTER: Wang Y

PROVIDER: S-EPMC4647373 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of (E)-N'-(3,4-di-fluoro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide.

Wang Yeming Y Yan Hong H

Acta crystallographica. Section E, Crystallographic communications 20150917 Pt 10

In the title compound, C14H12F2N2O2S, the dihedral angle between the aromatic rings is 70.23 (8)° and the S-N-N=C torsion angle is 172.11 (11)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into [100] C(4) chains, with adjacent mol-ecules in the chain related by translational symmetry. The chains are linked by weak C-H⋯F and C-H⋯O inter-actions, thereby forming a three-dimensional network. ...[more]

PMID: 26594464

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Project description:(E)-N'-Benzyl-idene-4-chloro-benzene-sulfono-hydrazide, C13H11ClN2O2S, (I), and its ortho- and para-methyl-substituted derivatives, C14H13ClN2O2S, namely (E)-4-chloro-N'-(2-methyl-benzyl-idene)benzene-sulfono-hydrazide, (II), and (E)-4-chloro-N'-(4-methyl-benzyl-idene)benzene-sulfono-hydrazide, (III), have been synthesized, characterized spectroscopically and their crystal structures determined to investigate the effect of the substitution site of the benzyl-idene group on the structural and supra-molecular features in these compounds. Compounds (I) and (II) are isotypic while compound (III) is different. All three mol-ecules are bent at the S atom with C-S-N-N torsion angles of -66.0 (3), -66.0 (3) and -58.4 (2)° for (I), (II) and (III), respectively. The hydrazone portions of the mol-ecules, S-N-N=C, are slightly twisted from planarity, with a torsion angle of 166.5 (3)° in (I), 165.4 (3)° in (II) and 157.9 (2)° in (III). The two aromatic rings present in the compounds are inclined to each other by 78.4 (2), 74.8 (2) and 76.9 (1)° in (I), (II) and (III), respectively. In the crystal structure of the parent compound (I), and of the ortho-methyl derivative (II), an N-H⋯O hydrogen bond links the mol-ecules into chains along [001], which are inter-connected by weak inter-molecular C-H⋯O inter-actions, generating layers lying parallel to the bc plane. In the crystal of the para derivative (III), however, the packing is significantly different. Here mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. The dimers are then linked by C-Cl⋯π inter-actions, forming ribbons propagating along [10]. Hirshfeld surface analyses show that the van der Waals inter-actions constitute the major contribution to the inter-molecular inter-actions in the crystal structures of all three compounds. The fingerprint plots indicate that the H⋯H contacts make the largest contributions to the Hirshfeld surfaces.

Dataset Information

Crystal structure of (E)-N'-(3,4-di-fluoro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide.

Publications

Crystal structure of (E)-N'-(3,4-di-fluoro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide.

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