Information card for entry 4024969

Structure parameters

• Chemical name: 9β,11β-epoxy-16β-methylandrost-1,4-diene-3,17-dione
• Formula: C20 H24 O3
• Calculated formula: C20 H24 O3
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1C[C@H](C)C2=O)C)C
• Title of publication: Bismuth(III) Triflate-Catalyzed Direct Conversion of Corticosteroids into Highly Functionalized 17-Ketosteroids by Cleavage of the C17-Dihydroxyacetone Side Chain
• Authors of publication: Rui M. A. Pinto; Jorge A. R. Salvador; Christophe Le Roux; José A. Paixão
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8488 - 8491
• a: 7.8454 ± 0.0002 Å
• b: 9.7552 ± 0.0003 Å
• c: 11.3075 ± 0.0003 Å
• α: 81.061 ± 0.002°
• β: 75.932 ± 0.002°
• γ: 89.738 ± 0.002°
• Cell volume: 828.75 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No