Information card for entry 1543618

Structure parameters

• Common name: 2-(3-benzoylthioureido)-3-phenylpropanoic acid
• Chemical name: 2-(3-Benzoylthioureido)-3-phenylpropanoic acid
• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O
• Title of publication: 2-(3-Benzoylthioureido)-3-phenylpropanoic acid
• Authors of publication: Chong, Yan Yi; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161091
• a: 5.875 ± 0.0002 Å
• b: 25.9891 ± 0.0012 Å
• c: 10.3089 ± 0.0004 Å
• α: 90°
• β: 90.761 ± 0.004°
• γ: 90°
• Cell volume: 1573.89 ± 0.11 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes