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Information card for entry 2242794
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| Coordinates | 2242794.cif |
|---|---|
| Structure factors | 2242794.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(5-Nitro-1<i>H</i>-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole |
|---|---|
| Formula | C17 H14 N4 O3 |
| Calculated formula | C17 H14 N4 O3 |
| SMILES | O1N=C(CC1Cn1ncc2c1ccc(N(=O)=O)c2)c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1<i>H</i>-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole |
| Authors of publication | Boulhaoua, Mohammed; Kansiz, Sevgi; El Hafi, Mohamed; Lahmidi, Sanae; Dege, Necmi; Benchidmi, Mohammed; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 71 - 74 |
| a | 7.8595 ± 0.0004 Å |
| b | 11.8831 ± 0.0007 Å |
| c | 15.5716 ± 0.0009 Å |
| α | 90° |
| β | 101.853 ± 0.001° |
| γ | 90° |
| Cell volume | 1423.3 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212656 (current) | 2018-12-19 | cif/ hkl/ Adding structures of 2242794 via cif-deposit CGI script. |
2242794.cif 2242794.hkl |
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Users of the data should acknowledge the original authors of the
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