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Information card for entry 2243177
Preview
| Coordinates | 2243177.cif |
|---|---|
| Structure factors | 2243177.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2<i>H</i>-thiochromene |
|---|---|
| Formula | C17 H13 Br F N O3 S |
| Calculated formula | C17 H13 Br F N O3 S |
| SMILES | Brc1c(C2Sc3c(C=C2N(=O)=O)cccc3OCC)cc(F)cc1 |
| Title of publication | Crystal structures of 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2<i>H</i>-thiochromene and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2<i>H</i>-thiochromene |
| Authors of publication | Pham, Chien Thang; Mac, Dinh Hung; Bui, Thai Thanh Thu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1783 - 1786 |
| a | 7.6695 ± 0.0012 Å |
| b | 10.6867 ± 0.0018 Å |
| c | 12.2767 ± 0.0019 Å |
| α | 64.686 ± 0.004° |
| β | 80.76 ± 0.004° |
| γ | 70.395 ± 0.004° |
| Cell volume | 856.7 ± 0.2 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0859 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| 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 |
|---|---|---|---|
| 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. |
2243177.cif 2243177.hkl |
| 221301 | 2019-11-03 | cif/ hkl/ Adding structures of 2243177, 2243178 via cif-deposit CGI script. |
2243177.cif 2243177.hkl |
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Users of the data should acknowledge the original authors of the
structural data.