Information card for entry 2203010

Structure parameters

• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: C(=O)(C(c1ccccc1)O)O
• Title of publication: A metastable modification of (<i>RS</i>)-mandelic acid
• Authors of publication: Andreas Fischer; Veronica M. Profir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1113 - o1116
• a: 5.8468 ± 0.0001 Å
• b: 29.241 ± 0.0004 Å
• c: 8.7228 ± 0.0001 Å
• α: 90°
• β: 92.1651 ± 0.0008°
• γ: 90°
• Cell volume: 1490.24 ± 0.04 ų
• Cell temperature: 299 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No