Information card for entry 2103430

Structure parameters

• Chemical name: (1R*,2R*)-trans-2-hydroxy-1-cyclooctanecarboxamide ?
• Formula: C9 H17 N O2
• Calculated formula: C9 H17 N O2
• SMILES: O[C@@H]1[C@H](CCCCCC1)C(=O)N.O[C@H]1[C@@H](CCCCCC1)C(=O)N
• 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: 6.76 ± 0.001 Å
• b: 7.314 ± 0.001 Å
• c: 11.217 ± 0.001 Å
• α: 79.22 ± 0.01°
• β: 74.12 ± 0.01°
• γ: 69.45 ± 0.01°
• Cell volume: 496.93 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes