Information card for entry 2200363

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O=C(O)[C@@H]1[C@H]([C@H]1c1ccccc1)CC(=O)O.O=C(O)[C@H]1[C@@H]([C@@H]1c1ccccc1)CC(=O)O
• Title of publication: <i>trans</i>-(±)-2-Carboxymethyl-3-phenylcyclopropane-1-carboxylic acid
• Authors of publication: Avery, Thomas D.; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o419 - o420
• a: 8.555 ± 0.004 Å
• b: 8.814 ± 0.004 Å
• c: 14.849 ± 0.002 Å
• α: 90°
• β: 101.7 ± 0.02°
• γ: 90°
• Cell volume: 1096.4 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes