Information card for entry 2219468

Structure parameters

• Chemical name: (3aS,7S,9aS,9bR)-3a,6,6,9a-Tetramethyl-2-oxoperhydronaphtho[2,1-b]furan-7-yl acetate
• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• SMILES: O1[C@]2(CC[C@H]3C([C@@H](OC(=O)C)CC[C@@]3([C@H]2CC1=O)C)(C)C)C
• Title of publication: (3a<i>S</i>,7<i>S</i>,9a<i>S</i>,9b<i>R</i>)-3a,6,6,9a-Tetramethyl-2-oxoperhydronaphtho[2,1-<i>b</i>]furan-7-yl acetate
• Authors of publication: Huang, Qing-Chun; Li, Bo-Gang; Xie, Yi-Peng; Yu, Kai-Bei; Zhang, Guo-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1765
• a: 10.1935 ± 0.0005 Å
• b: 7.3226 ± 0.0003 Å
• c: 11.3056 ± 0.0004 Å
• α: 90°
• β: 99.294 ± 0.0001°
• γ: 90°
• Cell volume: 832.81 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes