Information card for entry 4117209

Structure parameters

• Formula: C35 H47 Br O6
• Calculated formula: C35 H47 Br O6
• SMILES: Brc1ccc(C(=O)O[C@H]2CC[C@]3(OC3)[C@@]3(O[C@@H]3[C@H]3O[C@]43CCC[C@]3([C@H]4CC[C@@H]3[C@H](C)[C@H]3O[C@@H]3[C@@H](C(C)C)C)C)C2)cc1
• Title of publication: Oxidation of Natural Targets by Dioxiranes. 4.1High Stereo- and Regioselective Conversion of Vitamin D2 to Its (all-R) Tetraepoxide and C-25 Hydroxy Derivative
• Authors of publication: Ruggero Curci; Antonia Detomaso; Maria E. Lattanzio; Gene B. Carpenter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 11089 - 11092
• a: 9.384 ± 0.002 Å
• b: 12.768 ± 0.003 Å
• c: 28.086 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3365.1 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1727
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1858
• Weighted residual factors for significantly intense reflections: 0.1486
• Goodness-of-fit parameter for all reflections: 0.809
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No