Information card for entry 4124302

Structure parameters

• Chemical name: (S) 3-methylmandelic acid
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: C(=O)([C@H](c1cccc(c1)C)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: 10.0845 ± 0.0009 Å
• b: 5.3717 ± 0.0005 Å
• c: 30.358 ± 0.004 Å
• α: 90°
• β: 91.802 ± 0.012°
• γ: 90°
• Cell volume: 1643.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.096
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No