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Information card for entry 2242898
Preview
| Coordinates | 2242898.cif |
|---|---|
| Structure factors | 2242898.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl 2-amino-5-{4-[bis(4-methylphenyl)amino]benzamido}thiophene-3,4-dicarboxylate |
|---|---|
| Formula | C31 H31 N3 O5 S |
| Calculated formula | C31 H31 N3 O5 S |
| SMILES | s1c(NC(=O)c2ccc(N(c3ccc(cc3)C)c3ccc(cc3)C)cc2)c(c(c1N)C(=O)OCC)C(=O)OCC |
| Title of publication | Crystal structure of diethyl 2-amino-5-{4-[bis(4-methylphenyl)amino]benzamido}thiophene-3,4-dicarboxylate |
| Authors of publication | Gautier, Yohan; Maris, Thierry; Skene, W. G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 589 - 592 |
| a | 7.1314 ± 0.0002 Å |
| b | 13.465 ± 0.0003 Å |
| c | 15.4586 ± 0.0004 Å |
| α | 106.533 ± 0.001° |
| β | 97.98 ± 0.001° |
| γ | 102.843 ± 0.001° |
| Cell volume | 1354.61 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
2242898.cif 2242898.hkl |
| 214585 | 2019-04-10 | cif/ hkl/ Adding structures of 2242898 via cif-deposit CGI script. |
2242898.cif 2242898.hkl |
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Users of the data should acknowledge the original authors of the
structural data.