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Information card for entry 7240105
Preview
| Coordinates | 7240105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(5-bromopyrimidin-4-yl)phenol |
|---|---|
| Formula | C10 H7 Br N2 O |
| Calculated formula | C10 H7 Br N2 O |
| SMILES | Brc1cncnc1c1ccc(O)cc1 |
| Title of publication | Electrophilic alkylation of arenes with 5-bromopyrimidine en route to 4-aryl-5-alkynylpyrimidines |
| Authors of publication | Shcherbakov, Stanislav S.; Magometov, Artyom Yu.; Shcherbakova, Viktoriia Yu.; Aksenov, Alexander V.; Domenyuk, Dmitriy A.; Zelensky, Vladimir A.; Rubin, Michael |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 17 |
| Pages of publication | 10315 - 10321 |
| a | 9.0376 ± 0.0002 Å |
| b | 9.5049 ± 0.0002 Å |
| c | 11.5608 ± 0.0002 Å |
| α | 77.439 ± 0.002° |
| β | 76.725 ± 0.002° |
| γ | 87.542 ± 0.002° |
| Cell volume | 943.39 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258046 (current) | 2020-10-06 | cif/ Updating files of 7240105 Original log message: Adding full bibliography for 7240105.cif. |
7240105.cif |
| 249268 | 2020-03-11 | cif/ Adding structures of 7240105 via cif-deposit CGI script. |
7240105.cif |
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Users of the data should acknowledge the original authors of the
structural data.