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Information card for entry 2242300
Preview
| Coordinates | 2242300.cif |
|---|---|
| Structure factors | 2242300.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>-(7-Bromomethyl-1,8-naphthyridin-2-yl)acetamide dioxane hemisolvate |
|---|---|
| Formula | C13 H14 Br N3 O2 |
| Calculated formula | C13 H14 Br N3 O2 |
| SMILES | O1CCOCC1.c1(ccc2ccc(nc2n1)NC(=O)C)CBr |
| Title of publication | Crystal structures of the dioxane hemisolvates of <i>N</i>-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide and bis[<i>N</i>-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide] |
| Authors of publication | Rosin, Robert; Seichter, Wilhelm; Mazik, Monika |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 10 |
| Pages of publication | 1409 - 1413 |
| a | 10.8863 ± 0.001 Å |
| b | 7.6256 ± 0.0007 Å |
| c | 16.53 ± 0.0015 Å |
| α | 90° |
| β | 106.31 ± 0.004° |
| γ | 90° |
| Cell volume | 1317 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200203 (current) | 2017-09-06 | cif/ hkl/ Adding structures of 2242300, 2242301 via cif-deposit CGI script. |
2242300.cif 2242300.hkl |
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Users of the data should acknowledge the original authors of the
structural data.