Information card for entry 2205986

Structure parameters

• Chemical name: (9S)-2-(3-Benzoylthioureido)-3-methylbutyric acid
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)N[C@@H](C(C)C)C(=O)O
• Title of publication: (2<i>S</i>)-2-(3-Benzoylthioureido)-3-methylbutyric acid
• Authors of publication: Ngah, Nurziana; Shah, Nabihah M.; Kassim, Mohammad B.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1767 - o1768
• a: 5.2223 ± 0.0013 Å
• b: 11.781 ± 0.003 Å
• c: 22.738 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.9 ± 0.6 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: 0.037
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes