Information card for entry 7156125

Structure parameters

• Formula: C40 H68 O4
• Calculated formula: C40 H68 O4
• SMILES: O1[C@]2(CC[C@@H]3C(CCC[C@]3([C@@H]2C[C@H]2[C@@]1(C[C@@H](O)O[C@H]2C[C@]1(O[C@]2(CC[C@@H]3C(CCC[C@]3([C@@H]2CC1)C)(C)C)C)C)C)C)(C)C)C
• Title of publication: Norcrassin A, a novel C₁₆ tetranorditerpenoid, and bicrotonol A, an unusual dimeric labdane-type diterpenoid, from the roots of Croton crassifolius.
• Authors of publication: Zhang, Zhan-Xin; Wu, Pei-Qian; Li, Hui-Hong; Qi, Feng-Ming; Fei, Dong-Qing; Hu, Qiao-Ling; Liu, Ying-Hong; Huang, Xiao-Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1745 - 1750
• a: 23.0565 ± 0.001 Å
• b: 6.6594 ± 0.0002 Å
• c: 26.3805 ± 0.0011 Å
• α: 90°
• β: 117.81 ± 0.006°
• γ: 90°
• Cell volume: 3582.7 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No