Information card for entry 2209154

Structure parameters

• Chemical name: (3S,4S,5S,10S,13R,14R,17R)-4α,14α-Dimethyl-3β-tosyl-5α-ergost-8- ene-7,11,24-trione
• Formula: C36 H50 O6 S
• Calculated formula: C36 H50 O6 S
• SMILES: O=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)OS(=O)(=O)c1ccc(cc1)C)C)C
• Title of publication: (3<i>S</i>,4<i>S</i>,5<i>S</i>,10<i>S</i>,13<i>R</i>,14<i>R</i>,17<i>R</i>)-4α,14α-Dimethyl-3β-tosyl-5α-ergost-8-ene-7,11,24-trione at 100 K
• Authors of publication: Mazoir, Noureddine; Berraho, Moha; Fraisse, Bernard; Benharref, Ahmed; Bouhmaida, Nouzha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2153 - o2155
• a: 22.8485 ± 0.0011 Å
• b: 10.7287 ± 0.0009 Å
• c: 17.3888 ± 0.0009 Å
• α: 90°
• β: 130.093 ± 0.001°
• γ: 90°
• Cell volume: 3260.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes