Information card for entry 1559084

Structure parameters

• Chemical name: (25R)-5β-Spirostan-3β,6β-diol
• Formula: C27 H44 O4
• Calculated formula: C27 H44 O4
• SMILES: C1C[C@H](O)C[C@H]2[C@H](O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2O[C@@]3([C@H]([C@H]12)C)CC[C@H](CO3)C)C
• Title of publication: trans-Hydroboration‒oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism
• Authors of publication: Hilario-Martínez, J. Ciciolil; Murillo, Fernando; García-Méndez, Jair; Dzib, Eugenia; Sandoval-Ramírez, Jesús; Muñoz-Hernández, Miguel Ángel; Bernès, Sylvain; Kürti, László; Duarte, Fernanda; Merino, Gabriel; Fernández-Herrera, María A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 12764 - 12768
• a: 8.2099 ± 0.0002 Å
• b: 9.1989 ± 0.0003 Å
• c: 32.4182 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2448.29 ± 0.15 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 3
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No