Information card for entry 2006692

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-2-(N-acetylthiocarbamato)-ethanoic acid acetonitrile (1:1)
• Formula: C13 H13 Cl N2 O4 S
• Calculated formula: C13 H13 Cl N2 O4 S
• SMILES: S(C(=O)NC(=O)C)C(C(=O)O)c1ccc(Cl)cc1.CC#N
• Title of publication: 2-(4-Chlorophenyl)-2-(<i>N</i>-acetylcarbamoylthio)ethanoic Acid‒Acetonitrile (1/1)
• Authors of publication: Leban, Ivan; Majcen Le Maréchal, Alenka; Robert, Albert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1677 - 1679
• a: 34.05 ± 0.005 Å
• b: 11.3 ± 0.003 Å
• c: 8.347 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3211.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.0976
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes