Information card for entry 4124718

Structure parameters

• Formula: C21 H38 O6
• Calculated formula: C21 H38 O6
• SMILES: C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](O)C2.O
• 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: 6.2827 ± 0.0006 Å
• b: 7.1127 ± 0.0006 Å
• c: 12.6469 ± 0.0013 Å
• α: 91.304 ± 0.007°
• β: 91.32 ± 0.007°
• γ: 115.381 ± 0.004°
• Cell volume: 510.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No