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Information card for entry 2020683
Preview
| Coordinates | 2020683.cif |
|---|---|
| Structure factors | 2020683.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(7-Dibromomethyl-5-methyl-1,8-naphthyridin-2-yl)benzamide‒pyrrolidine-2,5-dione (1/1) |
|---|---|
| Formula | C21 H18 Br2 N4 O3 |
| Calculated formula | C21 H18 Br2 N4 O3 |
| SMILES | BrC(Br)c1nc2nc(NC(=O)c3ccccc3)ccc2c(c1)C.O=C1NC(=O)CC1 |
| Title of publication | Crystal structure of <i>N</i>-(7-dibromomethyl-5-methyl-1,8-naphthyridin-2-yl)benzamide‒pyrrolidine-2,5-dione (1/1) |
| Authors of publication | Wang, Bang Zhong; Zhou, Jun Ping; Zhou, Yong; Luo, Jian Song; Yang, Jun Jie; Chi, Shao M.ing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 1 - 3 |
| a | 9.6931 ± 0.0019 Å |
| b | 15.699 ± 0.003 Å |
| c | 14.614 ± 0.003 Å |
| α | 90° |
| β | 108.99 ± 0.03° |
| γ | 90° |
| Cell volume | 2102.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1538 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191425 (current) | 2017-02-04 | cif/ Updating files of 2020683 Original log message: Adding full bibliography for 2020683.cif. |
2020683.cif 2020683.hkl |
| 188823 | 2016-12-02 | cif/ hkl/ Adding structures of 2020683 via cif-deposit CGI script. |
2020683.cif 2020683.hkl |
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Users of the data should acknowledge the original authors of the
structural data.