Information card for entry 2006284

Structure parameters

• Chemical name: (20S)-6β-methoxy-20-(p-toluenesulfonoxymethyl)-3α,5- cyclo-5α-pregnane
• Formula: C30 H44 O4 S
• Calculated formula: C30 H44 O4 S
• SMILES: S(=O)(=O)(OC[C@H]([C@@H]1[C@]2(CC[C@H]3[C@@H](C[C@@H](OC)[C@@]45[C@H](CC[C@]35C)C4)[C@@H]2CC1)C)C)c1ccc(cc1)C
• Title of publication: (20<i>S</i>)-6β-Methoxy-20-(<i>p</i>-toluenesulfonyloxymethyl)-3α,5-cyclo-5α-pregnane
• Authors of publication: Ketuly, Kamal A.; Yufit, Dmitrii S.; Brooks, Charles J.W.; Freer, Andrew A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 981 - 982
• a: 7.389 ± 0.001 Å
• b: 16.073 ± 0.003 Å
• c: 12.161 ± 0.002 Å
• α: 90°
• β: 106.1 ± 0.03°
• γ: 90°
• Cell volume: 1387.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.0948
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No