Information card for entry 1552587

Structure parameters

• Formula: C25 H36 O4
• Calculated formula: C25 H36 O4
• SMILES: C1[C@@H]2C(=CC(=O)C2=C(CC[C@@H]2[C@@]1(CC[C@@]12[C@@H](C)C[C@H](/C=C(/CO)C)O1)C)CO)C
• Title of publication: Bipolaricins A-I, Ophiobolin-Type Tetracyclic Sesterterpenes from a Phytopathogenic <i>Bipolaris</i> sp. Fungus.
• Authors of publication: Liu, Mengting; Sun, Weiguang; Shen, Ling; Hao, Xincai; Al Anbari, Weaam Hasan; Lin, Shuang; Li, Huaqiang; Gao, Weixi; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 2897 - 2906
• a: 6.25416 ± 0.00008 Å
• b: 14.0422 ± 0.0002 Å
• c: 24.9184 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2188.39 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No