Information card for entry 4124715

Structure parameters

• Formula: C19 H26 O
• Calculated formula: C19 H26 O
• SMILES: O=C1[C@@]2([C@H]([C@@H]3C=C[C@]45[C@]([C@H]3CC2)(C)CC[C@@H]5C4)CC1)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: 10.7638 ± 0.0003 Å
• b: 6.0095 ± 0.0001 Å
• c: 23.2033 ± 0.0006 Å
• α: 90°
• β: 93.308 ± 0.002°
• γ: 90°
• Cell volume: 1498.41 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No