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Information card for entry 2244095
Preview
| Coordinates | 2244095.cif |
|---|---|
| Structure factors | 2244095.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide |
|---|---|
| Formula | C21 H22 N2 O3 S |
| Calculated formula | C21 H22 N2 O3 S |
| SMILES | S(=O)(=O)(N(Cc1noc(c1)c1ccc(cc1)C)CC=C)Cc1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide |
| Authors of publication | Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 10.7979 ± 0.0001 Å |
| b | 10.2238 ± 0.001 Å |
| c | 17.7316 ± 0.0002 Å |
| α | 90° |
| β | 100.526 ± 0.001° |
| γ | 90° |
| Cell volume | 1924.55 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275503 (current) | 2022-05-18 | cif/ hkl/ Adding structures of 2244095 via cif-deposit CGI script. |
2244095.cif 2244095.hkl |
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Users of the data should acknowledge the original authors of the
structural data.