Information card for entry 1502898

Structure parameters

• Formula: C31 H42 O13
• Calculated formula: C31 H42 O13
• SMILES: O=C1O[C@]2([C@@H](C1)[C@](O)([C@H]1[C@@]3([C@H](OC(=O)CC)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@@H](CC1)[C@](OC(=O)C)([C@@H]3OC(=O)C)C)C)C(=C)C
• Title of publication: Highly acylated diterpenoids with a new 3,4-secograyanane skeleton from the flower buds of Rhododendron molle.
• Authors of publication: Wang, Sujuan; Lin, Sheng; Zhu, Chenggen; Yang, Yongchun; Li, Shuai; Zhang, Jianjun; Chen, Xiaoguang; Shi, Jiangong
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1560 - 1563
• a: 11.1591 ± 0.0001 Å
• b: 15.2961 ± 0.0001 Å
• c: 18.7549 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3201.29 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No