Information card for entry 1557039

Structure parameters

• Formula: C20 H32 O4
• Calculated formula: C20 O4
• SMILES: O1[C@@]2([C@@H]3[C@@H]1[C@@](O)(CC(=O)[C@@H]1[C@@](O)(CC[C@H]1[C@@]3(CC2)C)C)C)C(C)C
• Title of publication: Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco
• Authors of publication: Eklund, Ann-Marie; Forsblom, Ingrid; Berg, Jan-Eric; Damberg, Charlotta; Wahlberg, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1998
• Journal volume: 52
• Pages of publication: 1254 - 1262
• a: 14.419 ± 0.0018 Å
• b: 15.8566 ± 0.0011 Å
• c: 17.355 ± 0.0043 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3968 ± 1.1 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No