Information card for entry 2007714

Structure parameters

• Chemical name: (2R/2S)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: OC(=O)C(N1C(=O)c2ccccc2C1)Cc1ccccc1
• Title of publication: O—H···O, C—H···O and C—H···π~arene~ Intermolecular Interactions in (2<i>R</i>/2<i>S</i>)-2-(1-oxo-1,3-dihydroisoindol-2-yl)-3-phenylpropanoic Acid
• Authors of publication: Brady, Fiona; Gallagher, John F.; Kenny, Peter T. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1523 - 1525
• a: 11.4712 ± 0.0008 Å
• b: 12.3457 ± 0.0008 Å
• c: 20.582 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2914.8 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes