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Information card for entry 4514618
Preview
Coordinates | 4514618.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 I N O2 S |
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Calculated formula | C20 H26 I N O2 S |
SMILES | IC12CC(C1)(C2)[C@@H]1CCC[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccc(C)cc1.IC12CC(C1)(C2)[C@H]1CCC[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(C)cc1 |
Title of publication | A General Route to Bicyclo[1.1.1]pentanes through Photoredox Catalysis |
Authors of publication | Nugent, Jeremy; Arroniz, Carlos; Shire, Bethany R.; Sterling, Alistair J.; Pickford, Helena D.; Wong, Marie L. J.; Mansfield, Steven J.; Caputo, Dimitri F. J.; Owen, Benjamin; Mousseau, James J.; Duarte, Fernanda; Anderson, Edward A. |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 10 |
Pages of publication | 9568 |
a | 12.2416 ± 0.0007 Å |
b | 20.4922 ± 0.0011 Å |
c | 7.9382 ± 0.0004 Å |
α | 90° |
β | 91.862 ± 0.005° |
γ | 90° |
Cell volume | 1990.3 ± 0.19 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1421 |
Residual factor for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections | 0.263 |
Weighted residual factors for significantly intense reflections | 0.2199 |
Weighted residual factors for all reflections included in the refinement | 0.263 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4514618.html
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Users of the data should acknowledge the original authors of the
structural data.