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Information card for entry 2241538
Preview
| Coordinates | 2241538.cif |
|---|---|
| Structure factors | 2241538.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-5-carboxylate monohydrate |
|---|---|
| Formula | C27 H27 N3 O4 S |
| Calculated formula | C27 H27 N3 O4 S |
| SMILES | s1c(C(=O)Nc2ccc(cc2)C)c(N)c2c1nc(C)c(c2/C=C/c1ccccc1)C(=O)OCC.O |
| Title of publication | Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-5-carboxylate monohydrate |
| Authors of publication | Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 297 - 299 |
| a | 31.083 ± 0.003 Å |
| b | 12.0766 ± 0.001 Å |
| c | 14.7678 ± 0.0012 Å |
| α | 90° |
| β | 109.446 ± 0.001° |
| γ | 90° |
| Cell volume | 5227.3 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241538.cif 2241538.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241538.cif 2241538.hkl |
| 176356 | 2016-02-11 | cif/ hkl/ Adding structures of 2241538 via cif-deposit CGI script. |
2241538.cif 2241538.hkl |
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