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Information card for entry 1548684
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| Coordinates | 1548684.cif |
|---|---|
| Structure factors | 1548684.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole |
|---|---|
| Formula | C10 H8 Br N3 O2 |
| Calculated formula | C10 H8 Br N3 O2 |
| SMILES | Brc1nn(c2c1ccc(N(=O)=O)c2)CC=C |
| Title of publication | 3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole |
| Authors of publication | Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x171837 |
| a | 7.5971 ± 0.0004 Å |
| b | 9.9501 ± 0.0005 Å |
| c | 28.569 ± 0.0013 Å |
| α | 90° |
| β | 95.086 ± 0.002° |
| γ | 90° |
| Cell volume | 2151.08 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2135 |
| Weighted residual factors for all reflections included in the refinement | 0.2174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205192 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548684 via cif-deposit CGI script. |
1548684.cif 1548684.hkl |
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Users of the data should acknowledge the original authors of the
structural data.