Information card for entry 2103431

Structure parameters

• Chemical name: (1R*,2S*)-cis-2-hydroxy-1-cyclooctanecarboxylic acid
• Formula: C9 H16 O3
• Calculated formula: C9 H16 O3
• SMILES: O[C@H]1[C@H](CCCCCC1)C(=O)O.O[C@@H]1[C@@H](CCCCCC1)C(=O)O
• Title of publication: Predictable close-packing similarities between <i>cis</i>- and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide
• Authors of publication: Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 855 - 863
• a: 11.082 ± 0.001 Å
• b: 7.618 ± 0.001 Å
• c: 11.579 ± 0.001 Å
• α: 90°
• β: 105.67 ± 0.01°
• γ: 90°
• Cell volume: 941.2 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1098
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes