Information card for entry 2211235

Structure parameters

• Chemical name: (S)-2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
• Formula: C11 H9 N O4
• Calculated formula: C11 H9 N O4
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@@H](C)C(=O)O
• Title of publication: (<i>S</i>)-2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
• Authors of publication: Li, Jian; Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4915 - o4916
• a: 5.4819 ± 0.0015 Å
• b: 10.64 ± 0.003 Å
• c: 9.034 ± 0.002 Å
• α: 90°
• β: 103.9 ± 0.004°
• γ: 90°
• Cell volume: 511.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes