Information card for entry 2205481

Structure parameters

• Chemical name: (3S,4S,5S,10S,13R,14R,17R)-4α,14α-Dimethyl-3β-tosyl-5α-cholest-8-ene- 7,11-dione
• Formula: C36 H52 O5 S
• Calculated formula: C36 H52 O5 S
• SMILES: S(=O)(=O)(O[C@H]1CC[C@]2([C@H]([C@@H]1C)CC(=O)C1=C2C(=O)C[C@]2([C@]1(CC[C@@H]2[C@H](C)CCCC(C)C)C)C)C)c1ccc(cc1)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-cholest-8-ene-7,11-dione
• Authors of publication: Auhmani, A.; Giorgi, M.; Mazoir, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1190 - o1192
• a: 11.2528 ± 0.0002 Å
• b: 14.3549 ± 0.0003 Å
• c: 20.7998 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3359.85 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No