Information card for entry 2101708

Structure parameters

• Chemical name: (R)-(-)-para-fluoromandelic acid
• Formula: C8 H7 F O3
• Calculated formula: C8 H7 F O3
• SMILES: Fc1ccc([C@@H](O)C(=O)O)cc1
• Title of publication: Structures of the Optically Active Monofluoro-Substituted Mandelic Acids: Relation to Their Racemic Counterparts and Thermochemical Properties
• Authors of publication: Larsen, S.; Marthi, K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 280 - 292
• a: 8.464 ± 0.002 Å
• b: 5.8518 ± 0.0013 Å
• c: 15.868 ± 0.002 Å
• α: 90°
• β: 107.56 ± 0.02°
• γ: 90°
• Cell volume: 749.3 ± 0.3 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.0948
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No