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Information card for entry 2242953
Preview
| Coordinates | 2242953.cif |
|---|---|
| Structure factors | 2242953.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-<i>tert</i>-Butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-\ dihydroisoxazole |
|---|---|
| Formula | C27 H37 N O3 |
| Calculated formula | C27 H37 N O3 |
| SMILES | c1(ccc(cc1)C1CC(c2ccc(cc2)OCCCCCCCC)=NO1)OC(C)(C)C |
| Title of publication | Crystal structure of 5-(4-<i>tert</i>-butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-dihydroisoxazole |
| Authors of publication | Sales, Eric S.; Bortoluzzi, Adailton J.; Merlo, Aloir A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 896 - 899 |
| a | 5.8493 ± 0.0001 Å |
| b | 10.7773 ± 0.0003 Å |
| c | 19.3201 ± 0.0006 Å |
| α | 92.325 ± 0.001° |
| β | 91.806 ± 0.001° |
| γ | 94.145 ± 0.001° |
| Cell volume | 1213.02 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215527 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242953 via cif-deposit CGI script. |
2242953.cif 2242953.hkl |
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Users of the data should acknowledge the original authors of the
structural data.