Information card for entry 1559219

Structure parameters

• Common name: 4,6,8-Trihydroxy-11-Capnosene-2,10-dione
• Formula: C27 H36 O6
• Calculated formula: C27 H35 O6
• SMILES: O=C1[C@@H](CC/C(=C\C(=O)C[C@@](O)([C@@H]2[C@@H]1[C@@](O)(C[C@H]2OC(=O)c1ccccc1)C)C)C)C(C)C
• Title of publication: Tobacco Chemistry. 73. 4,6,8-Trihydroxy-11-Capnosene-2,10-dione, a Cembrane-Derived Bicyclic Diterpenoid from Tobacco
• Authors of publication: Eklund, Ann-Marie; Berg, Jan-Eric; Wahlberg, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 367 - 371
• a: 6.006 ± 0.001 Å
• b: 21.875 ± 0.003 Å
• c: 9.416 ± 0.002 Å
• α: 90°
• β: 97.35 ± 0.01°
• γ: 90°
• Cell volume: 1226.9 ± 0.4 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: 0.044
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No