Information card for entry 2243875

Structure parameters

• Chemical name: (<i>S</i>)-{2-[(8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-2-oxoethyl} 2,2-dimethylpropanethioate
• Formula: C26 H38 O5 S
• Calculated formula: C26 H38 O5 S
• Title of publication: Crystal structures of two polymorphs of tixocortol pivalate
• Authors of publication: Rousselin, Yoann; Yolka, Sylvie; Clavel, Alexandre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 809 - 813
• a: 6.0146 ± 0.0002 Å
• b: 19.2817 ± 0.0007 Å
• c: 20.9887 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2434.1 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes