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Information card for entry 2239765
Preview
| Coordinates | 2239765.cif |
|---|---|
| Structure factors | 2239765.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol |
|---|---|
| Formula | C24 H23 N3 O3 S2 |
| Calculated formula | C24 H23 N3 O3 S2 |
| SMILES | s1c(c2c3nsnc3c(c3cc(c(O)cc3)/C=N/CC(C)(C)C)cc2)c2c(OCCO2)c1 |
| Title of publication | (<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol |
| Authors of publication | Mitchell, Lauren A.; Dinser, Jordan A.; Holliday, Bradley J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o848 - o849 |
| a | 8.04 ± 0.005 Å |
| b | 11.071 ± 0.008 Å |
| c | 12.65 ± 0.009 Å |
| α | 96.882 ± 0.013° |
| β | 93.221 ± 0.011° |
| γ | 96.065 ± 0.008° |
| Cell volume | 1108.9 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2239765.cif 2239765.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239765.cif 2239765.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. |
2239765.cif 2239765.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. |
2239765.cif 2239765.hkl |
| 120016 | 2014-07-11 | cif/ hkl/ Adding structures of 2239765 via cif-deposit CGI script. |
2239765.cif 2239765.hkl |
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Users of the data should acknowledge the original authors of the
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