Information card for entry 2243874

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
• SMILES: S(C(=O)C(C)(C)C)CC(=O)[C@]1(O)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C)CCC(=O)C=C4CC3)[C@@H](O)C2)CC1)C
• 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: 6.4201 ± 0.0002 Å
• b: 17.6239 ± 0.0007 Å
• c: 20.8997 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.74 ± 0.15 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes