Information card for entry 2207570

Structure parameters

• Chemical name: 2-[3-(4-Methoxybenzoyl)thiouredo]-3-phenylpropionic acid methanol solvate
• Formula: C19 H22 N2 O5 S
• Calculated formula: C19 H22 N2 O5 S
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)N[C@@H](Cc1ccccc1)C(=O)O.OC
• Title of publication: 2-[3-(4-Methoxybenzoyl)thioureido]-3-phenylpropionic acid methanol solvate
• Authors of publication: Ngah, Nurziana; Jusoh, Asmizar; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4307 - o4309
• a: 5.0364 ± 0.0013 Å
• b: 16.716 ± 0.004 Å
• c: 23.04 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.7 ± 0.8 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: 0.092
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes