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2-(3-Benzoyl­thio­ureido)propionic acid

✍ Scribed by Ngah, Nurziana ;Kassim, Mohammad B. ;Yamin, Bohari M.

Publisher
International Union of Crystallography
Year
2005
Tongue
English
Weight
214 KB
Volume
62
Category
Article
ISSN
1600-5368

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3-(3-Benzoyl­thio­ureido)­propionic acid
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Single-crystal X-ray study T = 273 K Mean '(C±C) = 0.003 A Ê R factor = 0.045 wR factor = 0.123 Data-to-parameter ratio = 18.2 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

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The 3-methylbutyric acid and benzoyl fragments in the title compound, C 13 H 16 N 2 O 3 S, are cis and trans, respectively, with respect to the thiono group across the thiourea C-N bonds. In the crystal structure the molecules are stabilized by intermolecular N-HÁ Á ÁO, O-HÁ Á ÁS and C-HÁ Á ÁO hydro

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In the title molecule, C 12 H 14 N 2 O 4 S, the methoxybenzoyl group is trans to the thiono S atom across the C-N bond. The propionic acid group adopts a gauche conformation about the C-C bond, with a C COOH -C-C-N torsion angle of 64.9 (4) . In the crystal structure, intermolecular O-HÁ Á ÁS, N-HÁ