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Information card for entry 2243681
Preview
| Coordinates | 2243681.cif |
|---|---|
| Structure factors | 2243681.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-{2-[2-(2-Acetylethenyl)phenoxy]ethyl}-<i>N</i>-ethenyl-4-methylbenzenesulfonamide |
|---|---|
| Formula | C21 H23 N O4 S |
| Calculated formula | C21 H23 N O4 S |
| SMILES | S(=O)(=O)(N(CCOc1ccccc1/C=C/C(=O)C)C=C)c1ccc(cc1)C |
| Title of publication | Unexpected synthesis and crystal structure of <i>N</i>-{2-[2-(2-acetylethenyl)phenoxy]ethyl}-<i>N</i>-ethenyl-4-methylbenzenesulfonamide |
| Authors of publication | Temesgen, Ayalew W.; Luong, Minh Duc; Truong, Hong Hieu; Nguyen, Van Tuyen; Dang, Thi Tuyet Anh; Le, Tuan Anh; Tskhovrebov, Alexander G.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1851 - 1853 |
| a | 8.9428 ± 0.0004 Å |
| b | 9.5089 ± 0.0004 Å |
| c | 12.109 ± 0.0005 Å |
| α | 100.395 ± 0.001° |
| β | 91.739 ± 0.001° |
| γ | 108.97 ± 0.001° |
| Cell volume | 953.4 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243681.cif 2243681.hkl |
| 259213 | 2020-11-21 | cif/ hkl/ Adding structures of 2243681 via cif-deposit CGI script. |
2243681.cif 2243681.hkl |
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Users of the data should acknowledge the original authors of the
structural data.