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Information card for entry 4034725
Preview
Coordinates | 4034725.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H8 Br2 N2 |
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Calculated formula | C15 H8 Br2 N2 |
SMILES | Brc1ccc(C2C(C#N)(c3ccc(Br)cc3)N=2)cc1 |
Title of publication | Synthesis of 2 H-Azirines via Iodine-Mediated Oxidative Cyclization of Enamines. |
Authors of publication | Wang, Manman; Hou, Jiao; Yu, Wenquan; Chang, Junbiao |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 24 |
Pages of publication | 14954 - 14961 |
a | 7.1796 ± 0.0006 Å |
b | 7.6864 ± 0.0006 Å |
c | 14.4003 ± 0.001 Å |
α | 101.655 ± 0.006° |
β | 95.515 ± 0.006° |
γ | 113.279 ± 0.008° |
Cell volume | 701.13 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.0811 |
Weighted residual factors for all reflections included in the refinement | 0.0954 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4034725.html
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Users of the data should acknowledge the original authors of the
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