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3-{[(Di-benzyl-carbamo-thio-yl)amino]-carbon-yl}benzamide.

ABSTRACT: Two independent mol-ecules with quite similar conformations, A and B, comprise the asymmetric unit of the title compound, C23H21N3O2S. The terminal amide substituent is coplanar with the attached benzene ring [the O-C-C-C torsion angles are 174.0?(2) (A) and 6.3?(3)° (B)]. In the same way, the central amide group [C-C-C-O = 7.8?(3) (A) and 11.5?(3)° (B)] is approximately coplanar with the ring to which it is attached. A major twist is noted between the amide and adjacent thio-amide residues [C-N-C-S = -109.29?(19) (A) and -112.29?(19)° (B)]. In the crystal, supra-molecular chains along [100] are formed by N-H?O and N-H?S hydrogen bonding. These are connected into a three-dimensional architecture by C-H?? and ?-? inter-actions [inter-centroid distance = 3.9157?(12)?Å].

SUBMITTER: Selvakumaran N

PROVIDER: S-EPMC3770439 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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3-{[(Di-benzyl-carbamo-thio-yl)amino]-carbon-yl}benzamide.

Selvakumaran N N Karvembu R R Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130629 Pt 7

Two independent mol-ecules with quite similar conformations, A and B, comprise the asymmetric unit of the title compound, C23H21N3O2S. The terminal amide substituent is coplanar with the attached benzene ring [the O-C-C-C torsion angles are 174.0 (2) (A) and 6.3 (3)° (B)]. In the same way, the central amide group [C-C-C-O = 7.8 (3) (A) and 11.5 (3)° (B)] is approximately coplanar with the ring to which it is attached. A major twist is noted between the amide and adjacent thio-amide residues [C-N ...[more]

PMID: 24046724

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