Information card for entry 1556713

Structure parameters

• Formula: C33 H42 Cl0 N0 O12
• Calculated formula: C33 H42 O12
• SMILES: O1[C@@]2([C@@H](OC(=O)C)[C@]34O[C@@]5([C@@]([C@]3([C@H](OC(=O)C(=C\C)\C)C[C@@]3(CCC(=O)OC3(C)C)C4=C)C)(C2=C)C(=O)O[C@@H]5C)C1=O)C.OC
• Title of publication: Structurally Diverse Meroterpenoids from a Marine-Derived Aspergillus sp. Fungus
• Authors of publication: Wen, Huiling; Yang, Xiliang; Liu, Qian; Li, Shuangjun; Li, Qin; Zang, Yi; Chen, Chunmei; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 12.44242 ± 0.00004 Å
• b: 13.08682 ± 0.00004 Å
• c: 18.83541 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3067 ± 0.016 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No