Information card for entry 1519285

Structure parameters

• Formula: C13 H22 O2
• Calculated formula: C13 H22 O2
• SMILES: O[C@@]12C(C(=C)[C@@H](O)C[C@H]1CCCC2)(C)C.O[C@]12C(C(=C)[C@H](O)C[C@@H]1CCCC2)(C)C
• Title of publication: 4,4-Dimethyl-3-methylideneoctahydronaphthalene-2,4a(2H)-diol
• Authors of publication: Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 404
• a: 8.9541 ± 0.0002 Å
• b: 7.1843 ± 0.0002 Å
• c: 19.1662 ± 0.0002 Å
• α: 90°
• β: 98.162 ± 0.001°
• γ: 90°
• Cell volume: 1220.45 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1003
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No