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Information card for entry 2023314
Preview
| Coordinates | 2023314.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-(4-<i>tert</i>-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole |
|---|---|
| Formula | C21 H21 F2 N O2 |
| Calculated formula | C21 H21 F2 N O2 |
| Title of publication | Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 |
| Authors of publication | Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Priyanka, Prabhakar; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 12 |
| a | 18.4793 ± 0.0006 Å |
| b | 10.4036 ± 0.0003 Å |
| c | 18.5669 ± 0.0007 Å |
| α | 90° |
| β | 93.035 ± 0.001° |
| γ | 90° |
| Cell volume | 3564.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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