Information card for entry 2010913

Structure parameters

• Chemical name: (2S)-3-methyl-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)butanoic acid
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: OC(=O)[C@@H](N1C(=O)c2ccccc2C1)C(C)C
• Title of publication: O—H···O, C—H···O and C—H···π~arene~ intermolecular interactions in (2<i>S</i>)-2-(1-oxo-1<i>H</i>-2,3-dihydroisoindol-2-yl)pentanoic acid and (2<i>S</i>)-3-methyl-2-(1-oxo-1<i>H</i>-2,3-dihydroisoindol-2-yl)butanoic acid
• Authors of publication: Gallagher, John F.; Brady, Fiona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 619 - 622
• a: 5.8767 ± 0.0006 Å
• b: 9.9036 ± 0.0013 Å
• c: 10.4818 ± 0.0015 Å
• α: 103.332 ± 0.013°
• β: 99.759 ± 0.011°
• γ: 89.792 ± 0.011°
• Cell volume: 584.62 ± 0.13 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes