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Information card for entry 7200928
Preview
Coordinates | 7200928.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 5-(3-(trifluoromethyl)-1-phenyl-1H-pyrazol-5-yl)-3- nitropyridin-2-amine |
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Chemical name | 5-{3-(trifluoromethyl)-1-phenyl-1H-pyrazol-5-yl}- 3-nitropyridin-2-amine |
Formula | C15 H10 F3 N5 O2 |
Calculated formula | C15 H10 F3 N5 O2 |
SMILES | FC(F)(F)c1nn(c(c2cc(N(=O)=O)c(nc2)N)c1)c1ccccc1 |
Title of publication | Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki‒Miyaura cross-coupling reactions |
Authors of publication | Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2009 |
Journal volume | 7 |
Journal issue | 10 |
Pages of publication | 2155 - 2161 |
a | 5.8768 ± 0.0008 Å |
b | 8.4512 ± 0.0012 Å |
c | 15.156 ± 0.002 Å |
α | 83.57 ± 0.02° |
β | 82.56 ± 0.03° |
γ | 85.02 ± 0.03° |
Cell volume | 739.71 ± 0.19 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0432 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0893 |
Weighted residual factors for all reflections included in the refinement | 0.094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7200928.html
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