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Redetermination of 1-benzyl-3-furoyl-1-phenyl-thio-urea.

ABSTRACT: The title compound, C(19)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and N-benzyl-aniline in dry acetone and the structure redetermined. The structure [Otazo-Sánchez et al. (2001 ?). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been re-determined in order to establish the intramolecular and intermolecular inter-actions. The thio-urea group is in the thio-amide form. The thio-urea group makes a dihedral angle of 29.2?(6)° with the furoyl group. In the crystal structure, mol-ecules are linked by inter-molecular C-H?O inter-actions, forming one-dimensional chains along the a axis. An intra-molecular N-H?O hydrogen bond is also present.

SUBMITTER: Estevez-Hernandez O

PROVIDER: S-EPMC2968693 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

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Redetermination of 1-benzyl-3-furoyl-1-phenyl-thio-urea.

Estévez-Hernández O O Corrêa Rodrigo S RS Ellena J J Duque J J

Acta crystallographica. Section E, Structure reports online 20090228 Pt 3

The title compound, C(19)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and N-benzyl-aniline in dry acetone and the structure redetermined. The structure [Otazo-Sánchez et al. (2001 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been re-determined in order to establish the intramolecular and intermolecular inter-actions. The thio-urea group is in the thio-amide form. The thio-urea group makes a dihedral angle of 29.2 (6)° with the furoyl group. In the crystal structure, mol-e ...[more]

PMID: 21582296

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Redetermination of 1-cyclo-hexyl-3-(2-furo-yl)thio-urea.

Project description:The title compound, C(12)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and cyclo-hexyl-amine in dry acetone, and the crystal structure redetermined. The thio-urea group is in the thio-amide form. The structure [Otazo-Sánchez et al. (2001 ?). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been redetermined in order to establish the intra- and inter-molecular inter-actions. The trans-cis geometry of the thio-urea group is stabilized by intra-molecular hydrogen bonding between the carbonyl and cis-thio-amide groups, resulting in a pseudo-S(6) planar ring which makes a dihedral angle of 3.24?(6)° with the 2-furoyl group and a torsion angle of -84.3?(2)° with the cyclo-hexyl group. There is also an intra-molecular hydrogen bond between the furan O atom and the other thio-amide H atom. In the crystal structure, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds, forming chains along [010].

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