Information card for entry 1565514

Structure parameters

• Formula: C29 H46 O9
• Calculated formula: C29 H46 O9
• SMILES: O1C(=O)C(CC/C=C(/C(=O)O)C)=C2[C@H]3[C@]([C@]4([C@H](O)C[C@H]5[C@@H]([C@H](O)CC[C@]5(C)[C@@H]4[C@H](O)C3)C)C)(C)C[C@H]12.O.O
• Title of publication: Fusidane-Type Antibiotics from the Marine-Derived Fungus <i>Simplicillium</i> sp. SCSIO 41513.
• Authors of publication: Cheng, Xia; Liang, Xiao; Yao, Fei-Hua; Liu, Xiao-Bo; Qi, Shu-Hua
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 2945 - 2952
• a: 7.1557 ± 0.0002 Å
• b: 13.7018 ± 0.0003 Å
• c: 27.177 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2664.6 ± 0.12 ų
• Cell temperature: 105.9 ± 0.5 K
• Ambient diffraction temperature: 105.9 ± 0.5 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: 0.0505
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No