Information card for entry 1559929

Structure parameters

• Common name: Oxotriol
• Formula: C20 H34 O4
• Calculated formula: C20 H34 O4
• SMILES: O[C@@]1(C=C[C@@H](CC[C@@](O)(C=CC[C@](O)(CC(=O)C1)C)C)C(C)C)C
• Title of publication: Tobacco Chemistry. 71. Structure Determination and Biomimetic Studies of Five New Tobacco Cembranoid
• Authors of publication: Arndt, Rolf; Berg, Jan-Eric; Wahlberg, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1990
• Journal volume: 44
• Pages of publication: 814 - 825
• a: 9.8847 ± 0.0023 Å
• b: 10.0312 ± 0.0035 Å
• c: 10.7108 ± 0.0043 Å
• α: 90°
• β: 108.97 ± 0.76°
• γ: 90°
• Cell volume: 1004 ± 5 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: 0.038
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No