Information card for entry 2108461

Structure parameters

• Common name: Hippuric Acid
• Chemical name: Benzoylaminoethanoic acid
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: c1(ccccc1)C(=O)NCC(=O)O
• Title of publication: Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin
• Authors of publication: Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• a: 8.6793 ± 0.0004 Å
• b: 9.0674 ± 0.0004 Å
• c: 10.6085 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes