Information card for entry 2201602

Structure parameters

• Common name: beclomethasone dipropionate anhydrous
• Chemical name: 9α-chloro-16β-methyl-3,20-dioxo-1,4-pregnadiene-11β,17,21-triol 17,21-dipropionate
• Formula: C28 H37 Cl O7
• Calculated formula: C28 H37 Cl O7
• SMILES: Cl[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](C[C@@H]2O)([C@]([C@H](C1)C)(C(=O)COC(=O)CC)OC(=O)CC)C
• Title of publication: Anhydrous beclomethasone dipropionate
• Authors of publication: Jeffrey W. Millard; Paul B. Myrdal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o712 - o714
• a: 12.1239 ± 0.0015 Å
• b: 14.1289 ± 0.0017 Å
• c: 14.8381 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2541.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.02 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: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes