Information card for entry 2222982

Structure parameters

• Chemical name: (8<i>S</i>,9<i>R</i>,10<i>S</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>, 17<i>R</i>)-4,4-Dichloro-16β-methyl-3,20-dioxo-17,21-bis(propanoyloxy)- 5β,8β-epoxypregna-1,9-diene
• Formula: C28 H34 Cl2 O7
• Calculated formula: C28 H34 Cl2 O7
• SMILES: ClC1(Cl)C(=O)C=C[C@@]2(C)[C@@]31O[C@]1(CC3)C2=CC[C@@]2(C)[C@H]1C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC
• Title of publication: (8<i>S</i>,9<i>R</i>,10<i>S</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>,17<i>R</i>)-4,4-Dichloro-16β-methyl-3,20-dioxo-17,21-bis(propanoyloxy)-5β,8β-epoxypregna-1,9-diene
• Authors of publication: Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2220
• a: 11.1556 ± 0.0002 Å
• b: 12.2281 ± 0.0002 Å
• c: 19.3476 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2639.24 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0676
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes