Information card for entry 2012757

Structure parameters

• Common name: Kamebanin
• Chemical name: rel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14- methylenetetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecan-15-one
• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O[C@H]1CCC([C@H]2C[C@@H](O)[C@]34[C@H]([C@]12C)CC[C@H]([C@H]3O)C(=C)C4=O)(C)C
• Title of publication: The natural diterpenoid kamebanin
• Authors of publication: Pan, Yuan Jiang; Shi, Hao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o323 - o324
• a: 6.568 ± 0.001 Å
• b: 13.282 ± 0.003 Å
• c: 20.801 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1814.6 ± 0.7 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 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 all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes