Information card for entry 2101706

Structure parameters

• Chemical name: (R)-(-)-ortho-fluoromandelic acid
• Formula: C8 H7 F O3
• Calculated formula: C8 H7 F O3
• SMILES: Fc1c([C@@H](O)C(=O)O)cccc1
• 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: 8.356 ± 0.002 Å
• b: 10.842 ± 0.002 Å
• c: 8.544 ± 0.002 Å
• α: 90°
• β: 94.13 ± 0.02°
• γ: 90°
• Cell volume: 772 ± 0.3 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.0749
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No