Information card for entry 2213443

Structure parameters

• Chemical name: (2RS)-3-(4-Hydroxyphenyl)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)propanoic acid monohydrate
• Formula: C17 H17 N O5
• Calculated formula: C17 H17 N O5
• SMILES: OC(=O)C(N1C(=O)c2ccccc2C1)Cc1ccc(O)cc1.O
• Title of publication: (2<i>RS</i>)-3-(4-Hydroxyphenyl)-2-(1-oxo-1<i>H</i>-2,3-dihydroisoindol-2-yl)propanoic acid monohydrate
• Authors of publication: Gallagher, John F.; Brady, Fiona
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2207 - o2210
• a: 15.5198 ± 0.001 Å
• b: 14.7573 ± 0.0012 Å
• c: 15.6383 ± 0.0014 Å
• α: 90°
• β: 119.537 ± 0.007°
• γ: 90°
• Cell volume: 3116.2 ± 0.5 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes