Information card for entry 4027267

Structure parameters

• Formula: C13 H22 O
• Calculated formula: C13 H22 O
• SMILES: O=C1CC[C@@]2(CC[C@@H]([C@H]2C1)C(C)C)C
• Title of publication: A Unified Approach to trans-Hydrindane Sesterterpenoids
• Authors of publication: Daniel T. Hog; Peter Mayer; Dirk Trauner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5838 - 5843
• a: 7.2906 ± 0.001 Å
• b: 6.4842 ± 0.0011 Å
• c: 13.31 ± 0.002 Å
• α: 90°
• β: 104.68 ± 0.01°
• γ: 90°
• Cell volume: 608.67 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No