Information card for entry 2108732

Structure parameters

• Common name: 4-Methylhippuric acid polymorph II
• Chemical name: 2-[(4-Methylbenzoyl)amino]ethanoic acid
• Formula: C10 H11 N O3
• Calculated formula: C10 H11 N O3
• SMILES: OC(=O)CNC(=O)c1ccc(cc1)C
• Title of publication: Two conformational polymorphs of 4-methylhippuric acid
• Authors of publication: Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 9.59 ± 0.003 Å
• b: 8.67 ± 0.003 Å
• c: 23.811 ± 0.007 Å
• α: 90°
• β: 94.364 ± 0.01°
• γ: 90°
• Cell volume: 1974 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes