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Information card for entry 2243997
Preview
| Coordinates | 2243997.cif |
|---|---|
| Structure factors | 2243997.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 3-(3-bromophenyl)-6-methyl-7-oxo-3,5,6,7-tetrahydropyrazolo[1,2-<i>a</i>]pyrazole-1,2-dicarboxylate |
|---|---|
| Formula | C17 H17 Br N2 O5 |
| Calculated formula | C17 H17 Br N2 O5 |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of dimethyl 3-(3-bromophenyl)-6-methyl-7-oxo-3,5,6,7-tetrahydropyrazolo[1,2-<i>a</i>]pyrazole-1,2-dicarboxylate |
| Authors of publication | El Ajlaoui, Rahhal; Hakmaoui, Yassine; Rakib, El Mostapha; Ketatni, El Mostafa; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.8579 ± 0.0005 Å |
| b | 10.5336 ± 0.0006 Å |
| c | 11.0893 ± 0.0006 Å |
| α | 62.282 ± 0.002° |
| β | 75.437 ± 0.002° |
| γ | 88.241 ± 0.002° |
| Cell volume | 882.03 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271958 (current) | 2022-01-08 | cif/ hkl/ Adding structures of 2243997 via cif-deposit CGI script. |
2243997.cif 2243997.hkl |
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