Information card for entry 2236815

Structure parameters

• Chemical name: (25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate
• Formula: C34 H50 O6 S
• Calculated formula: C34 H50 O6 S
• SMILES: C1C[C@@H](C[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O2)C)O)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: (25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate
• Authors of publication: Fernández-Herrera, María A.; Sandoval-Ramírez, Jesús; Bernès, Sylvain; Rodríguez-Acosta, Maricela; Hernández Linares, María-Guadalupe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3413 - o3414
• a: 6.7653 ± 0.0008 Å
• b: 12.2856 ± 0.0011 Å
• c: 37.943 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.7 ± 0.6 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0471
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes