Information card for entry 2243871

Structure parameters

• Common name: Physangulide B chloroform solvate
• Chemical name: (17<i>S</i>,20<i>R</i>,22<i>R</i>,24<i>R</i>,25<i>S</i>)-5β,6β:20,24-Diepoxy-4β,25-dihydroxy-1-oxowith-2-en-26,22-olide chloroform solvate
• Formula: C29 H39 Cl3 O7
• Calculated formula: C29 H39 Cl3 O7
• SMILES: O=C1C=C[C@H](O)[C@@]23O[C@@H]2C[C@@H]2[C@@H]([C@@]13C)CC[C@]1([C@H]2CC[C@@H]1[C@]1(O[C@@]2(C[C@H]1OC(=O)[C@]2(O)C)C)C)C.C(Cl)(Cl)Cl
• Title of publication: Withanolides from <i>Physalis angulata</i> L.
• Authors of publication: Okmanov, R. Ya.; Makhmudova, M. M.; Bobaev, I. D.; Tashkhodjaev, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 804 - 808
• a: 7.3633 ± 0.0015 Å
• b: 15.952 ± 0.003 Å
• c: 12.657 ± 0.003 Å
• α: 90°
• β: 94.14 ± 0.03°
• γ: 90°
• Cell volume: 1482.8 ± 0.5 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes