Information card for entry 2243872

Structure parameters

• Common name: 14a-hydroxyixocarpanolide
• Chemical name: (20<i>R</i>,22<i>R</i>)-5α,14α,20-Trihydroxy-1-oxo-6α,7α-epoxywitha-2-enolide
• Formula: C28 H40 O7
• Calculated formula: C28 H40 O7
• SMILES: O=C1C=CC[C@]2(O)[C@H]3O[C@H]3[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@](O)(C)[C@@H]1OC(=O)[C@@H]([C@H](C1)C)C)C
• 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: 6.2374 ± 0.0012 Å
• b: 9.5938 ± 0.0019 Å
• c: 11.351 ± 0.002 Å
• α: 112.81 ± 0.03°
• β: 96.49 ± 0.03°
• γ: 93.13 ± 0.03°
• Cell volume: 618.5 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes