Information card for entry 1552667

Structure parameters

• Formula: C33 H44 O9
• Calculated formula: C33 H44 O9
• SMILES: C1(=O)C=C2[C@@]3([C@](CC(=O)O3)(C)O1)C[C@@H]1[C@@](O2)(CC=CC(C[C@H]2[C@](Oc3c(c(C)cc(c3)O)C2)([C@@H](O)C1)C)(C)C)C.CO
• Title of publication: Phomanolides C-F from a Phoma sp.: Meroterpenoids Generated via Hetero-Diels-Alder Reactions.
• Authors of publication: Zhang, Jinyu; Li, Yumei; Ren, Fengxia; Zhang, Yang; Liu, Xingzhong; Liu, Ling; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1678 - 1685
• a: 22.2561 ± 0.0009 Å
• b: 16.0137 ± 0.0005 Å
• c: 8.7122 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.05 ± 0.19 ų
• Cell temperature: 107 ± 1 K
• Ambient diffraction temperature: 107 ± 1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No