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Information card for entry 2239704
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| Coordinates | 2239704.cif |
|---|---|
| Structure factors | 2239704.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-EDOT-aniline |
|---|---|
| Chemical name | 4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline |
| Formula | C12 H11 N O2 S |
| Calculated formula | C12 H11 N O2 S |
| SMILES | s1cc2OCCOc2c1c1ccc(N)cc1 |
| Title of publication | 4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline |
| Authors of publication | Mitchell, Lauren A.; Holliday, Bradley J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o803 |
| a | 6.9117 ± 0.0006 Å |
| b | 7.0898 ± 0.0006 Å |
| c | 21.4784 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1052.5 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239704.cif 2239704.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239704.cif 2239704.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239704.cif 2239704.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239704.cif 2239704.hkl |
| 118141 | 2014-06-26 | cif/ hkl/ Adding structures of 2239704 via cif-deposit CGI script. |
2239704.cif 2239704.hkl |
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