Information card for entry 2009272

Structure parameters

• Chemical name: (2R/2S)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-(3-hydroxyphenyl)propanoic acid
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: OC(=O)C(N1C(=O)c2ccccc2C1)Cc1cccc(O)c1
• Title of publication: C—H···π~arene~, C<i>sp</i>^3^—H···O=C and O—H···O intermolecular interactions in (2<i>R</i>/2<i>S</i>)-3-(3-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2<i>H</i>-isoindol-2-yl)propanoic acid: a <i>meta</i>-tyrosine derivative
• Authors of publication: Gallagher, John F.; Murphy, Carol
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2167 - 2169
• a: 11.3483 ± 0.0015 Å
• b: 8.9413 ± 0.001 Å
• c: 14.705 ± 0.003 Å
• α: 90°
• β: 104.586 ± 0.013°
• γ: 90°
• Cell volume: 1444 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No