Information card for entry 1545275

Structure parameters

• Formula: C42 H61 Br O9
• Calculated formula: C42 H61 Br O9
• SMILES: Brc1ccc(C(=O)OC[C@@H]2C[C@@H](O)[C@H]3[C@@](O)(CC=C4[C@H](CC[C@@]4(C[C@H]23)C)[C@H](C)COC(=O)[C@H]([C@]2(O)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)CC)C)C)C)cc1
• Title of publication: Cytotoxic Fusicoccane-Type Diterpenoids from Streptomyces violascens Isolated from Ailuropoda melanoleuca Feces
• Authors of publication: Zheng, Dan; Han, Li; Qu, Xiaodan; Chen, Xiu; Zhong, Jialiang; Bi, Xiaoxu; Liu, Jiang; Jiang, Yi; Jiang, Chenglin; Huang, Xueshi
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 10.274 ± 0.002 Å
• b: 26.322 ± 0.005 Å
• c: 30.561 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8265 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.2157
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No