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Information card for entry 2241406
Preview
| Coordinates | 2241406.cif |
|---|---|
| Structure factors | 2241406.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran |
|---|---|
| Formula | C19 H14 N2 O2 S |
| Calculated formula | C19 H14 N2 O2 S |
| SMILES | c12ccccc1c1c(C(C(=C(N)O1)C#N)c1ccc(cc1)OC)s2 |
| Title of publication | Crystal structure of 2-amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran |
| Authors of publication | Bakhouch, Mohamed; El Yazidi, Mohamed; Kerbal, Abdelali; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1043 - o1044 |
| a | 6.0469 ± 0.0003 Å |
| b | 10.8135 ± 0.0005 Å |
| c | 13.326 ± 0.0006 Å |
| α | 109.943 ± 0.002° |
| β | 93.226 ± 0.002° |
| γ | 95.439 ± 0.002° |
| Cell volume | 811.76 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0511 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2241406.cif 2241406.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241406.cif 2241406.hkl |
| 171498 | 2015-12-14 | cif/ hkl/ Adding structures of 2241406 via cif-deposit CGI script. |
2241406.cif 2241406.hkl |
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Users of the data should acknowledge the original authors of the
structural data.