Information card for entry 1546084

Structure parameters

• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@]12Oc2c(C1)c(O)cc(c2C=O)C)C)C
• Title of publication: Stachybotrysins A‒G, Phenylspirodrimane Derivatives from the Fungus Stachybotrys chartarum
• Authors of publication: Zhao, Jinlian; Feng, Jiamin; Tan, Zhen; Liu, Jimei; Zhao, Jianyuan; Chen, Ridao; Xie, Kebo; Zhang, Dewu; Li, Yan; Yu, Liyan; Chen, Xiaoguang; Dai, Jungui
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 11.014 ± 0.003 Å
• b: 13.291 ± 0.004 Å
• c: 13.869 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.2 ± 1.1 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: 0.0837
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No