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Information card for entry 4514717
Preview
Coordinates | 4514717.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H10 Br2 N2 O2 S |
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Calculated formula | C18 H10 Br2 N2 O2 S |
SMILES | c12c(ccc(Br)c2)nccc1S(=O)(=O)c1ccnc2c1cc(cc2)Br |
Title of publication | Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis |
Authors of publication | Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V. |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 5 |
Pages of publication | 4015 |
a | 17.7962 ± 0.0006 Å |
b | 4.9199 ± 0.0002 Å |
c | 19.1526 ± 0.0006 Å |
α | 90° |
β | 105.417 ± 0.003° |
γ | 90° |
Cell volume | 1616.57 ± 0.1 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 98 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0249 |
Residual factor for significantly intense reflections | 0.0232 |
Weighted residual factors for significantly intense reflections | 0.064 |
Weighted residual factors for all reflections included in the refinement | 0.0656 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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/4514717.html
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