Information card for entry 2221801

Structure parameters

• Chemical name: 11β,17,21-Trihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate
• Formula: C26 H34 O8
• Calculated formula: C26 H34 O8
• SMILES: O=C1C=C[C@]2(C(=C1)[C@H](C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O)C)C)C
• Title of publication: 11β,17,21-Trihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate
• Authors of publication: An, Hui-Mei; Gong, Ning-Bo; Lu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o987
• a: 8.3125 ± 0.0001 Å
• b: 10.1765 ± 0.0001 Å
• c: 28.8472 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440.25 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0378
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes