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Information card for entry 4035866
Preview
| Coordinates | 4035866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 Cl N4 |
|---|---|
| Calculated formula | C6 H5 Cl N4 |
| SMILES | Clc1nccc2nn(nc12)C |
| Title of publication | Solvent-Controlled, Site-Selective N-Alkylation Reactions of Azolo-Fused Ring Heterocycles at N1-, N2-, and N3-Positions, Including Pyrazolo[3,4- d]pyrimidines, Purines, [1,2,3]Triazolo[4,5]pyridines, and Related Deaza-Compounds. |
| Authors of publication | Bookser, Brett C.; Weinhouse, Michael I.; Burns, Aaron C.; Valiere, Andrew N.; Valdez, Lino J.; Stanczak, Pawel; Na, Jim; Rheingold, Arnold L.; Moore, Curtis E.; Dyck, Brian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 12 |
| Pages of publication | 6334 - 6353 |
| a | 8.095 ± 0.013 Å |
| b | 13.644 ± 0.014 Å |
| c | 7.107 ± 0.008 Å |
| α | 90° |
| β | 114.09 ± 0.04° |
| γ | 90° |
| Cell volume | 716.6 ± 1.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227278 (current) | 2019-11-11 | cif/ Adding structures of 4035866 via cif-deposit CGI script. |
4035866.cif |
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Users of the data should acknowledge the original authors of the
structural data.