Information card for entry 1100907

Structure parameters

• Chemical name: (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acidd
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: Oc1ccc(cc1)C[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
• Title of publication: Intermolecular O-H...O hydrogen bonding in the three independent molecules of (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acid
• Authors of publication: Brady, Fiona; Gallagher, John F.
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2000
• Journal volume: 56
• Pages of publication: 1407 - 1410
• a: 10.7589 ± 0.0009 Å
• b: 17.8696 ± 0.0017 Å
• c: 22.667 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4357.9 ± 0.7 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: 0.086
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.116
• 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: No
• Has Fobs: No