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Information card for entry 1542541
Preview
| Coordinates | 1542541.cif |
|---|---|
| Structure factors | 1542541.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate |
|---|---|
| Formula | C22 H22 N2 O4 S |
| Calculated formula | C22 H22 N2 O4 S |
| SMILES | s1c2nc(c(c(/C=C/c3ccccc3)c2c(N)c1C(=O)OCC)C(=O)OCC)C |
| Title of publication | Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | x160270 |
| a | 5.6473 ± 0.0002 Å |
| b | 26.7798 ± 0.0009 Å |
| c | 13.3219 ± 0.0004 Å |
| α | 90° |
| β | 99.743 ± 0.002° |
| γ | 90° |
| Cell volume | 1985.66 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542541.cif 1542541.hkl |
| 181861 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542541.cif 1542541.hkl |
| 176885 | 2016-02-25 | cif/ hkl/ Adding structures of 1542541 via cif-deposit CGI script. |
1542541.cif 1542541.hkl |
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Users of the data should acknowledge the original authors of the
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