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Information card for entry 2243573
Preview
| Coordinates | 2243573.cif |
|---|---|
| Structure factors | 2243573.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>-(4-Propyloxybenzylidene)benzo[<i>d</i>]thiazol-2-amine |
|---|---|
| Formula | C17 H16 N2 O S |
| Calculated formula | C17 H16 N2 O S |
| SMILES | s1c(/N=C/c2ccc(OCCC)cc2)nc2c1cccc2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-<i>N</i>-(4-propyloxybenzylidene)benzo[<i>d</i>]thiazol-2-amine |
| Authors of publication | Sheakh Mohamad, Ropak A.; Hamad, Wali M.; Aziz, Hashim J.; Dege, Necmi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1591 - 1594 |
| a | 17.251 ± 0.001 Å |
| b | 5.6849 ± 0.0003 Å |
| c | 17.3101 ± 0.0011 Å |
| α | 90° |
| β | 116.958 ± 0.004° |
| γ | 90° |
| Cell volume | 1513.14 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| 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. |
2243573.cif 2243573.hkl |
| 255921 | 2020-09-05 | cif/ hkl/ Adding structures of 2243573 via cif-deposit CGI script. |
2243573.cif 2243573.hkl |
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Users of the data should acknowledge the original authors of the
structural data.