Information card for entry 4124716

Structure parameters

• Formula: C26 H42 F3 N O4 S
• Calculated formula: C26 H42 F3 N O4 S
• SMILES: O=C1[C@]2(CC[C@@H]3[C@]4(CC[C@H]([N+](CC)(CC)CC)CC4=CC[C@H]3[C@@H]2CC1)C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.155 ± 0.003 Å
• b: 8.548 ± 0.002 Å
• c: 23.428 ± 0.006 Å
• α: 90°
• β: 100.599 ± 0.008°
• γ: 90°
• Cell volume: 2589.5 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No