Information card for entry 1506152

Structure parameters

• Common name: Turrapubesin A
• Formula: C31 H39 Cl O9
• Calculated formula: C31 H39 Cl O9
• SMILES: ClC[C@@H]1[C@@H]([C@]2(C=CC(=O)C([C@@H]2CC(=O)OC)(C)C)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@@H]1[C@H](O)C[C@H]2c1cocc1)C
• Title of publication: Turrapubesins A and B, first examples of halogenated and maleimide-bearing limonoids in nature from Turraea pubescens.
• Authors of publication: Wang, Xiao-Ning; Yin, Sheng; Fan, Cheng-Qi; Wang, Fang-Dao; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3845 - 3848
• a: 10.5361 ± 0.001 Å
• b: 11.1344 ± 0.001 Å
• c: 13.6933 ± 0.0012 Å
• α: 90°
• β: 108.702 ± 0.001°
• γ: 90°
• Cell volume: 1521.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No