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Information card for entry 1549779
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| Coordinates | 1549779.cif |
|---|---|
| Structure factors | 1549779.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate |
|---|---|
| Formula | C25 H24 N4 O3 S |
| Calculated formula | C25 H24 N4 O3 S |
| SMILES | Cc1ccc(cc1)n1c(C)c(C(=O)c2c(C)c(c(Nc3ccccc3)s2)C(=O)OCC)nn1 |
| Title of publication | Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 8 |
| Pages of publication | x181106 |
| a | 8.3287 ± 0.0007 Å |
| b | 13.8956 ± 0.0009 Å |
| c | 20.3124 ± 0.0015 Å |
| α | 90° |
| β | 90.635 ± 0.008° |
| γ | 90° |
| Cell volume | 2350.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1577 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209560 (current) | 2018-08-11 | cif/ hkl/ Adding structures of 1549779 via cif-deposit CGI script. |
1549779.cif 1549779.hkl |
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Users of the data should acknowledge the original authors of the
structural data.