Information card for entry 7120349

Structure parameters

• Formula: C14 H26 O2
• Calculated formula: C14 H26 O2
• SMILES: [C@@H]1(O)CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCO)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: 7.2799 ± 0.0007 Å
• b: 11.4069 ± 0.0011 Å
• c: 16.0415 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0643
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No