Information card for entry 1504194

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O(C(=O)[C@]12CCC(=O)C([C@H]1CCC(=C2)C)(C)C)C.O(C(=O)[C@@]12CCC(=O)C([C@@H]1CCC(=C2)C)(C)C)C
• Title of publication: A novel cis-selective cyclohexanone annulation as the key step of a total synthesis of the sesquiterpene isoacanthodoral.
• Authors of publication: Hampel, Thomas; Brückner, Reinhard
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4842 - 4845
• a: 8.8984 ± 0.0006 Å
• b: 9.621 ± 0.0004 Å
• c: 16.7771 ± 0.001 Å
• α: 89.599 ± 0.004°
• β: 85.959 ± 0.003°
• γ: 85.973 ± 0.004°
• Cell volume: 1429.2 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No