Information card for entry 8105360

Structure parameters

• Chemical name: isopimara-7,15-dien-3-one
• Formula: C20 H30 O
• Calculated formula: C20 H30 O
• SMILES: C1CC(=O)C([C@@H]2CC=C3[C@@H]([C@@]12C)CC[C@](C3)(C)C=C)(C)C
• Title of publication: Crystal structure of isopimara-7,15-dien-3-one, C20H30O
• Authors of publication: Dong, Ming-Hong; Ye, Jiang-Hai; Zhao, Chen-Liang; Zhou, Lang; Zou, Juan; Zhang, Jing-Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1003 - 1005
• a: 6.6084 ± 0.0009 Å
• b: 10.8811 ± 0.0016 Å
• c: 12.0845 ± 0.0016 Å
• α: 85.719 ± 0.006°
• β: 79.547 ± 0.005°
• γ: 89.903 ± 0.005°
• Cell volume: 852.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No