Information card for entry 2231301

Structure parameters

• Chemical name: <i>N</i>-(2,5-Dimethylphenyl)succinamic acid monohydrate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: c1(c(ccc(c1)C)C)NC(=O)CCC(=O)O.O
• Title of publication: <i>N</i>-(2,5-Dimethylphenyl)succinamic acid monohydrate
• Authors of publication: Saraswathi, B. S.; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1879
• a: 22.012 ± 0.004 Å
• b: 6.051 ± 0.001 Å
• c: 9.558 ± 0.002 Å
• α: 90°
• β: 95.9 ± 0.01°
• γ: 90°
• Cell volume: 1266.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2299
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes