Information card for entry 2210475

Structure parameters

• Chemical name: (2S)-1-(Benzoylthiocarbamoyl)pyrrolidine-2-carboxylic acid monohydrate
• Formula: C13 H16 N2 O4 S
• Calculated formula: C13 H16 N2 O4 S
• SMILES: OC(=O)[C@@H]1CCCN1C(=S)NC(=O)c1ccccc1.O
• Title of publication: (2<i>S</i>)-1-(Benzoylthiocarbamoyl)pyrrolidine-2-carboxylic acid monohydrate
• Authors of publication: Ngah, Nurziana; Kassim, Mohammad B.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4501 - o4502
• a: 9.05 ± 0.04 Å
• b: 12 ± 0.06 Å
• c: 13.33 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448 ± 12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes