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Information card for entry 4031290
Preview
| Coordinates | 4031290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Chloro-N-cyclohexyl-N-methyl-5-nitro-2-pyrimidinamine |
|---|---|
| Formula | C11 H15 Cl N4 O2 |
| Calculated formula | C11 H15 Cl N4 O2 |
| SMILES | Clc1nc(ncc1N(=O)=O)N(C)C1CCCCC1 |
| 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 | 5.1161 ± 0.0001 Å |
| b | 9.4299 ± 0.0003 Å |
| c | 13.2397 ± 0.0004 Å |
| α | 73.055 ± 0.001° |
| β | 81.356 ± 0.001° |
| γ | 89.632 ± 0.001° |
| Cell volume | 603.6 ± 0.03 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 | 0.0352 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.204 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154687 (current) | 2015-09-06 | cif/ Updating files of 4031286, 4031287, 4031288, 4031289, 4031290, 4031291, 4031292, 4031293, 4031294, 4031295, 4031296, 4031297, 4031298, 4031299 Original log message: Adding full bibliography for 4031286--4031299.cif. |
4031290.cif |
| 152262 | 2015-07-18 | cif/ Adding structures of 4031286, 4031287, 4031288, 4031289, 4031290, 4031291, 4031292, 4031293, 4031294, 4031295, 4031296, 4031297, 4031298, 4031299 via cif-deposit CGI script. |
4031290.cif |
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Users of the data should acknowledge the original authors of the
structural data.