Information card for entry 2010912

Structure parameters

• Chemical name: (2S)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)pentanoic acid
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: CCC[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
• 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: 5.9384 ± 0.0004 Å
• b: 12.3808 ± 0.0009 Å
• c: 17.2097 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.29 ± 0.16 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.047
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes