Information card for entry 7120350

Structure parameters

• Formula: C17 H22 O4 S
• Calculated formula: C17 H22 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1CCC[C@]2([C@H]1CCC2=O)C)c1ccc(cc1)C
• Title of publication: Total Synthesis of 1α,25-Dihydroxyvitamin D3 (Calcitriol) Through a Si-Assisted Allylic Substitution
• Authors of publication: López-Pérez, Borja; Maestro, Miguel A.; Mouriño, Antonio
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.4726 ± 0.0004 Å
• b: 13.7659 ± 0.0008 Å
• c: 15.3749 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1581.57 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No