Information card for entry 2202639

Structure parameters

• Common name: Beclomethasone Dipropionate (BDP)
• Formula: C34 H51 Cl F4 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: Beclomethasone dipropionate crystallized from HFA-134a and ethanol
• Authors of publication: Julie A. Harris; Carducci, Michael D.; Myrdal, Paul B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1631 - o1633
• a: 13.4642 ± 0.0003 Å
• b: 13.4642 ± 0.0003 Å
• c: 31.1187 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4885.5 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes