Information card for entry 2206046

Structure parameters

• Common name: (9S)-2-(3-Benzoylthioureido)-3-(1H-imidazol-4-yl)propionic acid
• Chemical name: (9S)-2-(3-benzoylthioureido)-3-(1H-imidazolium-4-yl)propionate
• Formula: C14 H14 N4 O3 S
• Calculated formula: C14 H14 N4 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)N[C@H](C(=O)[O-])Cc1c[nH]c[nH+]1
• Title of publication: (2<i>S</i>)-2-(3-Benzoylthioureido)-3-(1<i>H</i>-imidazol-4-yl)propionic acid
• Authors of publication: Ngah, Nurziana; Shah, Nabihah M.; Yusof, Rusila; Yamin, Bohari M
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1689 - o1691
• a: 5.6995 ± 0.0013 Å
• b: 17.916 ± 0.004 Å
• c: 7.0525 ± 0.0017 Å
• α: 90°
• β: 99.424 ± 0.005°
• γ: 90°
• Cell volume: 710.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes