Information card for entry 4124719

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O=C1CC[C@@H]2[C@@]1([C@H](O)C[C@H]1[C@H]2C=C[C@@]23[C@@]1(CC[C@@H]2C3)C)C
• Title of publication: Scalable C-H Oxidation with Copper: Synthesis of Polyoxypregnanes.
• Authors of publication: See, Yi Yang; Herrmann, Aaron T.; Aihara, Yoshinori; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13776 - 13779
• a: 10.8829 ± 0.0005 Å
• b: 6.2007 ± 0.0003 Å
• c: 12.5765 ± 0.0006 Å
• α: 90°
• β: 114.548 ± 0.001°
• γ: 90°
• Cell volume: 771.97 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0311
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No