Information card for entry 2210854

Structure parameters

• Chemical name: 9α-Bromo-11β-hydroxypregna-1,4,16-triene-3,20-dione
• Formula: C21 H25 Br O3
• Calculated formula: C21 H25 Br O3
• SMILES: Br[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](C[C@@H]2O)(C(=CC1)C(=O)C)C
• Title of publication: 9α-Bromo-11β-hydroxypregna-1,4,16-triene-3,20-dione
• Authors of publication: Zhang, Guo-Lin; Peng, Hong-Yun; Sun, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5112 - o5113
• a: 8.255 ± 0.002 Å
• b: 10.438 ± 0.002 Å
• c: 21.11 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819 ± 0.8 ų
• Cell temperature: 298 ± 1 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 significantly intense reflections: 0.0236
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes