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Information card for entry 8106446
Preview
| Coordinates | 8106446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 Br N3 O3 |
|---|---|
| Calculated formula | C9 H12 Br N3 O3 |
| SMILES | BrC1C(=O)NC(=O)N(C=1)C(=O)N(CC)CC |
| Title of publication | Crystal structure of N,N-diethyl-5-bromo-3,4-dihydro-2,4-dioxopyrimidine-1(2H)-carboxamide, C9H12BrN3O3 |
| Authors of publication | Wu, Guang-Hui; Shi, Xian-Bo; Lian, Yu-Feng; Xiang, Hua-Bin; Xiong, Jing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 99 - 100 |
| a | 12.0359 ± 0.0015 Å |
| b | 5.4815 ± 0.0006 Å |
| c | 20.1931 ± 0.0018 Å |
| α | 90° |
| β | 120.78 ± 0.005° |
| γ | 90° |
| Cell volume | 1144.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280296 (current) | 2023-01-12 | cif/ Adding structures of 8106446 via cif-deposit CGI script. |
8106446.cif |
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Users of the data should acknowledge the original authors of the
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