Information card for entry 4124305

Structure parameters

• Chemical name: (S) 3-chloromandelic acid
• Formula: C8 H7 Cl O3
• Calculated formula: C8 H7 Cl O3
• SMILES: OC(=O)[C@@H](O)c1cc(ccc1)Cl
• 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: 9.8701 ± 0.0008 Å
• b: 5.4344 ± 0.0006 Å
• c: 30.656 ± 0.002 Å
• α: 90°
• β: 95.26 ± 0.008°
• γ: 90°
• Cell volume: 1637.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No