Information card for entry 2222888

Structure parameters

• Common name: 2-Bromobeclometasone dipropionate
• Chemical name: (8<i>S</i>,9<i>R</i>,10<i>S</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>, 17<i>R</i>)-2-bromo-9α-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo- 17-[2-(propionyloxy)acetyl]-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro- 3<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl propionate
• Formula: C28 H36 Br Cl O7
• Calculated formula: C28 H36 Br Cl O7
• SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C(=C[C@]12C)Br)Cl)C(=O)COC(=O)CC
• Title of publication: 2-Bromobeclometasone dipropionate
• Authors of publication: Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1822
• a: 12.0999 ± 0.0003 Å
• b: 13.8673 ± 0.0003 Å
• c: 16.7971 ± 0.0004 Å
• α: 90°
• β: 90.106 ± 0.001°
• γ: 90°
• Cell volume: 2818.43 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes