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Information card for entry 2240970
Preview
| Coordinates | 2240970.cif |
|---|---|
| Structure factors | 2240970.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-amino-4-(4-chlorophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate |
|---|---|
| Formula | C20 H16 Cl N O3 S |
| Calculated formula | C20 H16 Cl N O3 S |
| SMILES | c12ccccc1C1=C(S2)C(C(=C(N)O1)C(=O)OCC)c1ccc(cc1)Cl |
| Title of publication | Crystal structure of ethyl 2-amino-4-(4-chlorophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate |
| Authors of publication | Bakhouch, Mohamed; Mahfoud, Asmae; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o619 - o620 |
| a | 8.3606 ± 0.0004 Å |
| b | 10.9186 ± 0.0006 Å |
| c | 11.0971 ± 0.0006 Å |
| α | 104.592 ± 0.002° |
| β | 106.849 ± 0.002° |
| γ | 102.174 ± 0.002° |
| Cell volume | 893.09 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240970.cif 2240970.hkl |
| 153027 | 2015-08-07 | cif/ hkl/ Adding structures of 2240970 via cif-deposit CGI script. |
2240970.cif 2240970.hkl |
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Users of the data should acknowledge the original authors of the
structural data.