Information card for entry 8101848

Structure parameters

• Formula: C10 H16 O2
• Calculated formula: C10 H16 O2
• SMILES: O[C@@]1([C@@H]2CCC(=C[C@@H]2OC1)C)C
• Title of publication: Crystal structure of taedol, C~10~H~16~O~2~, from Haplopappus taeda
• Authors of publication: Torres, R.; Faini, F.; Rodilla, J. M. L.; Silva, L. A.; Sanz, F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 537 - 538
• a: 8.974 ± 0.002 Å
• b: 5.933 ± 0.001 Å
• c: 8.994 ± 0.002 Å
• α: 90°
• β: 96.29 ± 0.03°
• γ: 90°
• Cell volume: 475.98 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No