Information card for entry 2202447

Structure parameters

• Common name: Beclomethasone Dipropionate (BDP)
• Chemical name: 9α-chloro-16β-methyl-3,20-dioxo-1,4-pregnadiene-11β,17,21-triol 17,21-dipropionate
• Formula: C32 H49 Cl O9
• Calculated formula: C28 H37 Cl O7
• SMILES: Cl[C@@]12[C@]3(C=CC(=O)C=C3CC[C@H]1[C@H]1[C@@](C[C@@H]2O)(C)[C@](OC(=O)CC)([C@H](C1)C)C(=O)COC(=O)CC)C
• Title of publication: An ethanol solvate of Beclomethasone dipropionate
• Authors of publication: Philip J. Kuehl; Carducci, Michael D.; Paul B. Myrdal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1888 - o1890
• a: 13.4869 ± 0.001 Å
• b: 13.4869 ± 0.001 Å
• c: 31.046 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4890.6 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes