Information card for entry 7107329

Structure parameters

• Common name: (S)-2-chloromandelic acid
• Chemical name: S-(2-chlorophenyl)(hydroxy)acetic acid
• Formula: C8 H7 Cl O3
• Calculated formula: C8 H7 Cl O3
• SMILES: Clc1c([C@H](O)C(=O)O)cccc1
• Title of publication: The isolation of a metastable conglomerate using a combined computational and controlled crystallization approach
• Authors of publication: Roger J. Davey; Ghazala Sadiq; Kevin Back; Laura Wilkinson; Colin C. Seaton
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1976
• a: 8.0612 ± 0.0004 Å
• b: 7.4986 ± 0.0003 Å
• c: 13.891 ± 0.0006 Å
• α: 90°
• β: 105.997 ± 0.005°
• γ: 90°
• Cell volume: 807.16 ± 0.07 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: 0.0432
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No