Information card for entry 1530390

Structure parameters

• Formula: C29 H44 O4
• Calculated formula: C29 H44 O4
• SMILES: O[C@@H]1CC[C@@]2([C@H]3C(=CC[C@H]2C1(C)C)[C@]1([C@]2(O[C@@]2([C@@H](C[C@H]2O[C@@H]2C(=O)C)C)CC1)[C@@H](C3)C)C)C
• Title of publication: Kadcoccinones A-F, New Biogenetically Related Lanostane-Type Triterpenoids with Diverse Skeletons from Kadsura coccinea.
• Authors of publication: Hu, Zheng-Xi; Shi, Yi-Ming; Wang, Wei-Guang; Li, Xiao-Nian; Du, Xue; Liu, Miao; Li, Yan; Xue, Yong-Bo; Zhang, Yong-Hui; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4616 - 4619
• a: 7.3491 ± 0.0002 Å
• b: 11.3041 ± 0.0004 Å
• c: 30.6417 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2545.56 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No