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Information card for entry 1544191
Preview
| Coordinates | 1544191.cif |
|---|---|
| Structure factors | 1544191.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C21 H25 N3 O5 S2 |
| Calculated formula | C21 H25 N3 O5 S2 |
| SMILES | C(=O)(c1c(c2c(nc(c(c2c2ccc(cc2)OC)C(=O)OCC)C)s1)N)N.CS(C)=O |
| Title of publication | Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate |
| Authors of publication | Bakhite, Etify A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161474 |
| a | 9.995 ± 0.0007 Å |
| b | 10.1492 ± 0.0005 Å |
| c | 11.262 ± 0.0008 Å |
| α | 90.656 ± 0.005° |
| β | 92.291 ± 0.005° |
| γ | 101.925 ± 0.005° |
| Cell volume | 1116.66 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 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. |
1544191.cif 1544191.hkl |
| 186755 | 2016-09-24 | cif/ hkl/ Adding structures of 1544191 via cif-deposit CGI script. |
1544191.cif 1544191.hkl |
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