Information card for entry 1559230

Structure parameters

• Common name: (1S,2E,4S,6R,7E,10R,11R)-10,11-epoxy-2,7,12(20)-cembratriene-4,6-diol
• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: O[C@@]1(/C=C/[C@@H](CCC(=C)[C@H]2O[C@@H]2C/C(=C/[C@H](O)C1)C)C(C)C)C
• Title of publication: Tobacco Chemistry. 74. Four New Epoxycembranoids from Tobacco
• Authors of publication: Vogt, Carmen; Berg, Jan-Eric; Wahlberg, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 789 - 795
• a: 9.5589 ± 0.0013 Å
• b: 9.8191 ± 0.0012 Å
• c: 10.5891 ± 0.0015 Å
• α: 90°
• β: 92.49 ± 0.01°
• γ: 90°
• Cell volume: 993 ± 0.2 ų
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No