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Information card for entry 2239515
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| Coordinates | 2239515.cif |
|---|---|
| Structure factors | 2239515.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Allyl-4-ethoxy-2<i>H</i>-indazol-5-yl)-4-methylbenzenesulfonamide |
|---|---|
| Formula | C19 H21 N3 O3 S |
| Calculated formula | C19 H21 N3 O3 S |
| SMILES | CCOc1c(ccc2c1cn(n2)CC=C)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | <i>N</i>-(2-Allyl-4-ethoxy-2<i>H</i>-indazol-5-yl)-4-methylbenzenesulfonamide |
| Authors of publication | Chicha, Hakima; Rakib, El Mostapha; Bouissane, Latifa; Viale, Maurizio; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o624 |
| a | 26.0808 ± 0.0005 Å |
| b | 7.9335 ± 0.0002 Å |
| c | 21.1573 ± 0.0004 Å |
| α | 90° |
| β | 122.839 ± 0.001° |
| γ | 90° |
| Cell volume | 3678.13 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239515.cif 2239515.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239515.cif 2239515.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239515.cif 2239515.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239515.cif 2239515.hkl |
| 112432 | 2014-05-01 | cif/ hkl/ Adding structures of 2239515 via cif-deposit CGI script. |
2239515.cif 2239515.hkl |
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Users of the data should acknowledge the original authors of the
structural data.