Information card for entry 2010698

Structure parameters

• Chemical name: (2R/2S)-3-hydroxy-2-(1-oxoisoindolin-2-yl)butanoic acid
• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: OC(=O)[C@@H](N1C(=O)c2ccccc2C1)[C@H](O)C.OC(=O)[C@H](N1C(=O)c2ccccc2C1)[C@@H](O)C
• Title of publication: Intermolecular interactions in the chiral and racemic forms of 3-hydroxy-2-(1-oxoisoindolin-2-yl)butanoic acid derived from threonine
• Authors of publication: Gallagher, John F.; Brady, Fiona; Murphy, Carol
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 365 - 368
• a: 5.9772 ± 0.0007 Å
• b: 14.3906 ± 0.0012 Å
• c: 13.4926 ± 0.0016 Å
• α: 90°
• β: 93.131 ± 0.007°
• γ: 90°
• Cell volume: 1158.8 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes