Information card for entry 2225710

Structure parameters

• Common name: 16-<i>O</i>-Methylcafestol
• Chemical name: (3b<i>S</i>,5a<i>S</i>,7<i>R</i>,8<i>R</i>,10a<i>R</i>,10b<i>S</i>)- 7-methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methano- 5a<i>H</i>-cycloheptal[5,6]naphtho[2,1-<i>b</i>]furan-7-methanol
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: o1c2CC[C@@]3([C@@H](c2cc1)CC[C@]12[C@H]3CC[C@H](C1)[C@](OC)(C2)CO)C
• Title of publication: 16-<i>O</i>-Methylcafestol
• Authors of publication: Liao, Xia-Li; Chen, Xiao-Zhen; Yu, Kai-Bei; Li, Guo-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o760
• a: 10.6399 ± 0.0009 Å
• b: 7.0001 ± 0.0005 Å
• c: 11.5765 ± 0.0012 Å
• α: 90°
• β: 92.64 ± 0.005°
• γ: 90°
• Cell volume: 861.31 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes