Information card for entry 2231519

Structure parameters

• Chemical name: (2<i>R</i>)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@@H](C(=O)O)C(C)C
• Title of publication: (2<i>R</i>)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
• Authors of publication: Raza, Abdul Rauf; Saddiqa, Aisha; Tahir, M. Nawaz; Saddiq, Sadia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2435
• a: 8.912 ± 0.0007 Å
• b: 6.341 ± 0.0004 Å
• c: 11.8471 ± 0.001 Å
• α: 90°
• β: 109.98 ± 0.004°
• γ: 90°
• Cell volume: 629.2 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes