Information card for entry 2240341

Structure parameters

• Chemical name: (<i>S</i>)-4-Carbamoyl-4-(1,3-dioxoisoindolin-2-yl)butanoic acid
• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc12)[C@H](C(=O)N)CCC(=O)O
• Title of publication: Crystal structure of (<i>S</i>)-4-carbamoyl-4-(1,3-dioxoisoindolin-2-yl)butanoic acid
• Authors of publication: Otogawa, Kohei; Ishikawa, Kazuhiko; Shiro, Motoo; Asahi, Toru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 107 - 109
• a: 8.479 ± 0.0003 Å
• b: 9.6751 ± 0.0003 Å
• c: 15.4488 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.34 ± 0.07 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0279
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes