Information card for entry 4124299

Structure parameters

• Chemical name: (rac) 4-chloro2-fluoromandelic acid
• Formula: C8 H6 Cl F O3
• Calculated formula: C8 H6 Cl F O3
• SMILES: C(=O)(C(c1c(cc(cc1)Cl)F)O)O
• Title of publication: Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?
• Authors of publication: Hylton, Rebecca K.; Tizzard, Graham J.; Threlfall, Terence L.; Ellis, Amy L.; Coles, Simon J.; Seaton, Colin C.; Schulze, Eric; Lorenz, Heike; Seidel-Morgenstern, Andreas; Stein, Matthias; Price, Sarah L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11095 - 11104
• a: 7.7848 ± 0.0005 Å
• b: 13.5323 ± 0.001 Å
• c: 16.7476 ± 0.0018 Å
• α: 96.955 ± 0.008°
• β: 99.289 ± 0.008°
• γ: 90.68 ± 0.006°
• Cell volume: 1727.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No