Information card for entry 1559081

Structure parameters

• Chemical name: (25R)-5α-Spirostan-3β,5-diol
• Formula: C27 H45 O4.5
• Calculated formula: C27 H45 O4.5
• SMILES: C1C[C@H](O)C[C@@]2(CC[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)O.O
• 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: 11.3797 ± 0.001 Å
• b: 8.082 ± 0.0004 Å
• c: 28.058 ± 0.002 Å
• α: 90°
• β: 99.811 ± 0.006°
• γ: 90°
• Cell volume: 2542.8 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.602
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No