Information card for entry 4124720

Structure parameters

• Formula: C25 H41 N O2
• Calculated formula: C25 H41 N O2
• SMILES: C1(=O)CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](N(C(C)C)C(C)C)C2
• 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: 13.8633 ± 0.0006 Å
• b: 6.4503 ± 0.0003 Å
• c: 26.1395 ± 0.0012 Å
• α: 90°
• β: 103.365 ± 0.003°
• γ: 90°
• Cell volume: 2274.15 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No