Information card for entry 2234219

Structure parameters

• Chemical name: 4-[(2-Carboxyethyl)amino]benzoic acid monohydrate
• Formula: C10 H13 N O5
• Calculated formula: C10 H13 N O5
• SMILES: O=C(O)CCNc1ccc(cc1)C(=O)O.O
• Title of publication: 4-[(2-Carboxyethyl)amino]benzoic acid monohydrate
• Authors of publication: Jia, Chunman; Chen, Shangwen; Yuan, Wenbing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1098
• a: 4.9387 ± 0.0019 Å
• b: 19.7 ± 0.007 Å
• c: 21.616 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2103.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes