Information card for entry 2226123

Structure parameters

• Chemical name: 21-(3-Carboxypropanoyl)-11β,17-dihydroxypregn-4-ene-3,20-dione monohydrate
• Formula: C25 H36 O9
• Calculated formula: C25 H36 O9
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)([C@@]3(C)C[C@H](O)[C@H]21)C(=O)COC(=O)CCC(=O)O)C.O
• Title of publication: 21-(3-Carboxypropanoyl)-11β,17-dihydroxypregn-4-ene-3,20-dione monohydrate
• Authors of publication: Wang, Hongliang; Xiao, Junhai; Chen, Pengfei; Sun, Tie-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1331
• a: 7.2672 ± 0.0015 Å
• b: 16.606 ± 0.003 Å
• c: 20.009 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2414.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes