Information card for entry 2103429

Structure parameters

• Chemical name: (1R*,2R*)-trans-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: 6.035 ± 0.001 Å
• b: 8.39 ± 0.001 Å
• c: 9.389 ± 0.002 Å
• α: 84.29 ± 0.01°
• β: 76.37 ± 0.01°
• γ: 77.95 ± 0.01°
• Cell volume: 451.2 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes