Information card for entry 2206794

Structure parameters

• Chemical name: 4,4,8,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro- 1H,9H-6a:7,10a:11-diepoxyphenanthro[3,2-b]furan-9-one
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O1[C@@H]2[C@@H]3[C@@]4(O[C@@H]4C4=C(C(=O)O[C@@]124)C)CC[C@@H]1C(CCC[C@@]31C)(C)C
• Title of publication: An <i>ent</i>-abietane diterpenoid from <i>Doellingeria scaber</i>
• Authors of publication: Bai, Su-Ping; Zhu, Zhen-Fu; Yang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2853 - o2855
• a: 6.912 ± 0.001 Å
• b: 10.751 ± 0.001 Å
• c: 12.08 ± 0.002 Å
• α: 90°
• β: 103.18 ± 0.01°
• γ: 90°
• Cell volume: 874 ± 0.2 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 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 all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes