Information card for entry 1508811

Structure parameters

• Formula: C30 H44 O5
• Calculated formula: C30 H44 O5
• SMILES: O=C1C([C@H]2[C@@]([C@@]34O[C@@H]3[C@@]3(O)C(=C([C@@H](CC/C=C(C(=O)O)/C)C)CC[C@]3([C@@H]4CC2)C)C)(CC1)C)(C)C
• Title of publication: Kadcoccitones A and B, Two New 6/6/5/5-Fused Tetracyclic Triterpenoids from Kadsura coccinea.
• Authors of publication: Liang, Cheng-Qin; Shi, Yi-Ming; Luo, Rong-Hua; Li, Xing-Yao; Gao, Zhong-Hua; Li, Xiao-Nian; Yang, Liu-Meng; Shang, Shan-Zhai; Li, Yan; Zheng, Yong-Tang; Zhang, Hong-Bin; Xiao, Wei-Lie; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6362 - 6365
• a: 7.267 ± 0.0001 Å
• b: 17.0474 ± 0.0002 Å
• c: 21.466 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2659.28 ± 0.06 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: 0.0507
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No