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Information card for entry 2240595
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| Coordinates | 2240595.cif |
|---|---|
| Structure factors | 2240595.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate |
|---|---|
| Formula | C21 H19 N O4 S |
| Calculated formula | C21 H19 N O4 S |
| SMILES | c12ccccc1c1c(C(C(=C(N)O1)C(=O)OCC)c1ccc(cc1)OC)s2 |
| Title of publication | Crystal structure of ethyl 2-amino-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate |
| Authors of publication | Bakhouch, Mohamed; Kerbal, Abdelali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o366 - o367 |
| a | 11.8355 ± 0.0007 Å |
| b | 18.6222 ± 0.0011 Å |
| c | 9.011 ± 0.0005 Å |
| α | 90° |
| β | 106.502 ± 0.002° |
| γ | 90° |
| Cell volume | 1904.25 ± 0.19 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240595.cif 2240595.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240595.cif 2240595.hkl |
| 136387 | 2015-05-13 | cif/ hkl/ Adding structures of 2240595 via cif-deposit CGI script. |
2240595.cif 2240595.hkl |
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Users of the data should acknowledge the original authors of the
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