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Information card for entry 1546380
Preview
Coordinates | 1546380.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H15 Br N2 |
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Calculated formula | C21 H15 Br N2 |
SMILES | Brc1ccc(c2nn(c3ccccc3)c(c3ccccc3)c2)cc1 |
Title of publication | A Regioselective Approach to Trisubstituted Pyrazoles via Palladium-Catalyzed Oxidative Sonogashira-Carbonylation of Arylhydrazines |
Authors of publication | Tu, Yongliang; Zhang, Zhenming; Wang, Tao; Ke, Jiamei; Zhao, Junfeng |
Journal of publication | Organic Letters |
Year of publication | 2017 |
a | 19.0662 ± 0.001 Å |
b | 5.923 ± 0.0002 Å |
c | 15.8955 ± 0.0007 Å |
α | 90° |
β | 110.623 ± 0.006° |
γ | 90° |
Cell volume | 1680.03 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0724 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0954 |
Weighted residual factors for all reflections included in the refinement | 0.1086 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
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/1546380.html
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