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Information card for entry 4031296
Preview
Coordinates | 4031296.cif |
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Original paper (by DOI) | HTML |
Common name | 4-Chloro-N,N-diethyl-5-trifluoromethyl-2-pyrimidinamine |
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Formula | C9 H11 Cl F3 N3 |
Calculated formula | C9 H11 Cl F3 N3 |
SMILES | Clc1nc(ncc1C(F)(F)F)N(CC)CC |
Title of publication | Regioselective Control of the SNAr Amination of 5-Substituted-2,4-Dichloropyrimidines Using Tertiary Amine Nucleophiles. |
Authors of publication | Lee, Mijoon; Rucil, Tomas; Hesek, Dusan; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 15 |
Pages of publication | 7757 - 7763 |
a | 8.8811 ± 0.0008 Å |
b | 10.4187 ± 0.0009 Å |
c | 24.2 ± 0.002 Å |
α | 87.291 ± 0.003° |
β | 89.811 ± 0.004° |
γ | 79.757 ± 0.004° |
Cell volume | 2201 ± 0.3 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 | 0.134 |
Residual factor for significantly intense reflections | 0.1237 |
Weighted residual factors for significantly intense reflections | 0.3101 |
Weighted residual factors for all reflections included in the refinement | 0.3189 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4031296.html
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Users of the data should acknowledge the original authors of the
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