Information card for entry 2222889

Structure parameters

• 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>)-9α-bromo-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 monohydrate
• Formula: C28 H39 Br O8
• Calculated formula: C28 H39 Br O8
• SMILES: Br[C@@]12[C@@]3(C)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.O
• Title of publication: 9α-Bromo analog of beclometasone dipropionate monohydrate
• 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: o1821
• a: 11.9565 ± 0.0002 Å
• b: 14.1329 ± 0.0002 Å
• c: 16.1648 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2731.53 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes