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Information card for entry 4124717
Preview
Coordinates | 4124717.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H26 O3 |
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Calculated formula | C19 H26 O3 |
SMILES | O[C@]12CCC(=O)[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 | 13.2881 ± 0.0008 Å |
b | 5.8915 ± 0.0004 Å |
c | 19.8797 ± 0.0012 Å |
α | 90° |
β | 92.69 ± 0.002° |
γ | 90° |
Cell volume | 1554.6 ± 0.17 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0262 |
Residual factor for significantly intense reflections | 0.0261 |
Weighted residual factors for significantly intense reflections | 0.0677 |
Weighted residual factors for all reflections included in the refinement | 0.068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4124717.html
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