Information card for entry 1503690

Structure parameters

• Formula: C37 H37 F3 O9
• Calculated formula: C37 H37 F3 O9
• SMILES: FC(F)(F)[C@@](OC)(C(=O)O[C@H]1O[C@H]2c3c(O[C@@]42C(=C[C@H]2O[C@H]5CC(=O)C=C(C)[C@H]6[C@@]5(C)[C@@H]2[C@]14CC6)C)c(C)c(oc3=O)C)c1ccccc1
• Title of publication: Breviane spiroditerpenoids from an extreme-tolerant Penicillium sp. isolated from a deep sea sediment sample.
• Authors of publication: Li, Yan; Ye, Dezan; Chen, Xulin; Lu, Xinhua; Shao, Zongze; Zhang, Hua; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 912 - 916
• a: 8.4483 ± 0.0017 Å
• b: 15.923 ± 0.003 Å
• c: 23.947 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3221.4 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No