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Information card for entry 1543172
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| Coordinates | 1543172.cif |
|---|---|
| Structure factors | 1543172.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-amino-4-(4-chlorophenyl)-2-[(4-methoxyphenyl)carbamoyl]-6-phenylthieno[2,3-<i>b</i>]pyridine-5-carboxylate |
|---|---|
| Formula | C30 H24 Cl N3 O4 S |
| Calculated formula | C30 H24 Cl N3 O4 S |
| SMILES | Clc1ccc(c2c(c(nc3sc(c(N)c23)C(=O)Nc2ccc(OC)cc2)c2ccccc2)C(=O)OCC)cc1 |
| Title of publication | Ethyl 3-amino-4-(4-chlorophenyl)-2-[(4-methoxyphenyl)carbamoyl]-6-phenylthieno[2,3-<i>b</i>]pyridine-5-carboxylate |
| Authors of publication | Bakhite, Etify A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Al-Taifi, Elham A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160657 |
| a | 8.8388 ± 0.0003 Å |
| b | 17.7686 ± 0.0006 Å |
| c | 16.9487 ± 0.0006 Å |
| α | 90° |
| β | 94.159 ± 0.002° |
| γ | 90° |
| Cell volume | 2654.84 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
1543172.cif 1543172.hkl |
| 182312 | 2016-04-28 | cif/ hkl/ Adding structures of 1543172 via cif-deposit CGI script. |
1543172.cif 1543172.hkl |
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Users of the data should acknowledge the original authors of the
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