Information card for entry 2243205

Structure parameters

• Common name: jatrophan
• Chemical name: (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>,15<i>R</i>)-2,3,8,9-Tetraacetoxy-5,14-bis(benzoyloxy)-15-hydroxy-7-(isobutanoyloxy)jatropha-6(17),11(<i>E</i>)-diene
• Formula: C46 H56 O15
• Calculated formula: C46 H56 O15
• Title of publication: Crystal and molecular structure of jatrophane diterpenoid (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>,15<i>R</i>)-2,3,8,9-tetraacetoxy-5,14-bis(benzoyloxy)-15-hydroxy-7-(isobutanoyloxy)jatropha-6(17),11(<i>E</i>)-diene
• Authors of publication: Yang, Hequn; Zhao, Jiangyu; Talipov, Samat; Izotova, Lidiya; Aisa, Hadji Akbar; Ibragimov, Bakhtiyar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1884 - 1887
• a: 8.973 ± 0.0005 Å
• b: 20.9171 ± 0.0009 Å
• c: 23.9201 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4489.5 ± 0.4 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 7 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: 0.0793
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes