Information card for entry 2240195

Structure parameters

• Chemical name: 4-(3-Carboxypropanamido)‒2-hydroxybenzoic acid monohydrate
• Formula: C11 H13 N O7
• Calculated formula: C11 H13 N O7
• SMILES: OC(=O)c1c(O)cc(NC(=O)CCC(=O)O)cc1.O
• Title of publication: Crystal structure of 4-(3-carboxypropanamido)-2-hydroxybenzoic acid monohydrate
• Authors of publication: Tahir, Muhammad Nawaz; Ahmed, Muhammad Naeem; Butt, Arshad Farooq; Shad, Hazoor Ahmad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1254 - o1255
• a: 25.2516 ± 0.0019 Å
• b: 8.4656 ± 0.0005 Å
• c: 12.4732 ± 0.001 Å
• α: 90°
• β: 117.446 ± 0.003°
• γ: 90°
• Cell volume: 2366.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes