Information card for entry 2205628

Structure parameters

• Common name: 16α,17-Epoxy-11α-(p-tolylsulfonyloxy)pregn-4-ene-3,20-dione
• Chemical name: 17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17- tetradecahydro-1H-20-oxacyclopropa[16,17]cyclopenta[a]phenanthren-11-yl toluene-4-sulfonate
• Formula: C28 H34 O6 S
• Calculated formula: C28 H34 O6 S
• SMILES: S(=O)(=O)(O[C@H]1[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@H]2[C@](C1)([C@@]1(O[C@@H]1C2)C(=O)C)C)c1ccc(cc1)C
• Title of publication: 16α,17-Epoxy-11α-(<i>p</i>-tolylsulfonyloxy)pregn-4-ene-3,20-dione
• Authors of publication: Nie, Qiang; Wang, Jingkang; Wang, Shi; Zhang, Meijing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o912 - o913
• a: 19.508 ± 0.002 Å
• b: 10.731 ± 0.001 Å
• c: 25.92 ± 0.004 Å
• α: 90°
• β: 108.666 ± 0.002°
• γ: 90°
• Cell volume: 5140.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes