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Information card for entry 1546706
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| Coordinates | 1546706.cif |
|---|---|
| Structure factors | 1546706.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone |
|---|---|
| Formula | C15 H10 Br N3 O3 |
| Calculated formula | C15 H10 Br N3 O3 |
| SMILES | c1(c2cc(ccc2n(CC(=O)c2ccccc2)n1)N(=O)=O)Br |
| Title of publication | 2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone |
| Authors of publication | Boulhaoua, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170559 |
| a | 13.269 ± 0.0006 Å |
| b | 15.6721 ± 0.0007 Å |
| c | 7.2136 ± 0.0003 Å |
| α | 90° |
| β | 99.029 ± 0.002° |
| γ | 90° |
| Cell volume | 1481.5 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199302 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546706 via cif-deposit CGI script. |
1546706.cif 1546706.hkl |
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Users of the data should acknowledge the original authors of the
structural data.