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Information card for entry 1534118
Preview
Coordinates | 1534118.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H18 F3 N3 O2 |
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Calculated formula | C20 H18 F3 N3 O2 |
SMILES | FC(F)(F)[C@@]1(N=NN(c2ccc3c4ccccc4Cc3c2)[C@H]1C(=O)OCC)C.FC(F)(F)[C@]1(N=NN(c2ccc3c4ccccc4Cc3c2)[C@@H]1C(=O)OCC)C |
Title of publication | Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ(2)-1,2,3-Triazolines. |
Authors of publication | Chung, Tim S.; Lopez, Steven A.; Houk, K. N.; Garcia-Garibay, Miguel A |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 18 |
Pages of publication | 4568 - 4571 |
a | 16.6564 ± 0.0006 Å |
b | 5.4719 ± 0.0002 Å |
c | 39.3699 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3588.3 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0867 |
Residual factor for significantly intense reflections | 0.0719 |
Weighted residual factors for significantly intense reflections | 0.1785 |
Weighted residual factors for all reflections included in the refinement | 0.1912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1534118.html
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Users of the data should acknowledge the original authors of the
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