Information card for entry 2202202

Structure parameters

• Chemical name: (S)-phenylsuccinic acid
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: C(=O)([C@@H](CC(=O)O)c1ccccc1)O
• Title of publication: (<i>S</i>)-Phenylsuccinic acid
• Authors of publication: Andreas Fischer; Veronica M. Profir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o319 - o320
• a: 5.4193 ± 0.0002 Å
• b: 18.0847 ± 0.0005 Å
• c: 9.4713 ± 0.0003 Å
• α: 90°
• β: 95.7044 ± 0.0011°
• γ: 90°
• Cell volume: 923.65 ± 0.05 ų
• Cell temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes