Information card for entry 2019295

Structure parameters

• Common name: Physalin B epoxyphysalin B acetone monosolvate
• Chemical name: Physalin B epoxyphysalin B acetone monosolvate
• Formula: C59 H66 O19.67
• Calculated formula: C59 H66 O19.669
• SMILES: O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C.O=C1O[C@@H]2C[C@]3(C)[C@H]1CO[C@@]14O[C@@]5([C@H]3C4=O)[C@@]2(C)OC(=O)[C@]5(O)CC[C@H]2[C@H]1CC=C1CC=CC(=O)[C@]21C.CC(=O)C
• Title of publication: Isolation, pharmacological activity and structure determination of physalin B and 5β,6β-epoxyphysalin B isolated from Congolese <i>Physalis angulata</i> L.
• Authors of publication: Mangwala Kimpende, Peter; Lusakibanza, Mariano; Mesia, Kahunu; Tona, Lutete; Tits, Monique; Angenot, Luc; Frédérich, Michel; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1557 - 1562
• a: 12.4859 ± 0.0004 Å
• b: 14.1716 ± 0.0004 Å
• c: 14.6559 ± 0.0007 Å
• α: 90°
• β: 96.829 ± 0.003°
• γ: 90°
• Cell volume: 2574.89 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No