Information card for entry 1540690

Structure parameters

• Formula: C32 H41.41 O8.71
• Calculated formula: C32 H41.422 O8.711
• SMILES: OC(=O)/C=C1\O[C@@]2([C@@H](C[C@]31OC(=O)C=C3C)C[C@H](O)[C@]1(Oc3c(C[C@H]1CC(/C=C/C2)(C)C)c(cc(O)c3)C)C)C.O
• Title of publication: Phomanolides A and B from the Fungus Phoma sp.: Meroterpenoids Derived from a Putative Tropolonic Sesquiterpene via Hetero-Diels-Alder Reactions.
• Authors of publication: Zhang, Jinyu; Liu, Ling; Wang, Bo; Zhang, Yang; Wang, Lili; Liu, Xingzhong; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 12
• Pages of publication: 3058 - 3066
• a: 10.0518 ± 0.0002 Å
• b: 13.1222 ± 0.0002 Å
• c: 21.7957 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2874.89 ± 0.1 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 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: 0.0372
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No