Information card for entry 1554498

Structure parameters

• Formula: C38 H42 Cl2 O7
• Calculated formula: C38 H42 Cl2 O7
• SMILES: Clc1ccc(C(=O)O[C@@H]2[C@H]3O[C@@]4([C@H]5CC[C@@]6([C@@H]([C@@H](COC(=O)c7ccc(Cl)cc7)C)CC[C@H]6[C@]5(OCOC)C[C@@H]4C3=C)C)C=C2)cc1
• Title of publication: Asymmetric synthesis of the tetracyclic core of bufogargarizin C by an intramolecular [5 + 2] cycloaddition
• Authors of publication: Fan, Jian-Hong; Hu, Ya-Jian; Guo, Qiang; Li, Shaoping; Zhao, Jing; Li, Chuang-Chuang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 22
• a: 25.2058 ± 0.0019 Å
• b: 7.2704 ± 0.0006 Å
• c: 19.2306 ± 0.0015 Å
• α: 90°
• β: 105.306 ± 0.002°
• γ: 90°
• Cell volume: 3399.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No