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1-Benzoyl-3-(4-chloro-phen-yl)thio-urea dichloro-methane hemisolvate.

ABSTRACT: In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N-H H atoms; the dichloro-methane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 Å) owing to the presence of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the mol-ecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {⋯HNC= S}2 synthons with twofold symmetry form via N-H⋯S hydrogen bonds. The dimers are connected into a supra-molecular chain along [111] by C-H⋯O inter-actions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloro-methane mol-ecules reside.

SUBMITTER: Selvakumaran N

PROVIDER: S-EPMC3588922 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The benzene and phenyl rings in the title compound, C(14)H(9)Cl(3)N(2)OS, form a dihedral angle of 40.98?(6)°. The mol-ecule exists in the thione form with typical thio-urea C-S [1.666?(2)?Å] and C-O [1.227?(3)?Å] bond lengths as well as shortened C-N bonds [1.345?(3) and 1.386?(2)?Å]. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers.

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