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Information card for entry 1543256
Preview
| Coordinates | 1543256.cif |
|---|---|
| Structure factors | 1543256.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate |
|---|---|
| Formula | C24 H17 Cl N4 O3 S |
| Calculated formula | C24 H17 Cl N4 O3 S |
| SMILES | Clc1ccc(c2c(c(nc3sc4c(nnn(c4=O)c4ccccc4)c23)C)C(=O)OCC)cc1 |
| Title of publication | Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate |
| Authors of publication | Al-Taifi, Elham A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160701 |
| a | 11.8562 ± 0.0003 Å |
| b | 7.1984 ± 0.0002 Å |
| c | 25.4331 ± 0.0005 Å |
| α | 90° |
| β | 101.045 ± 0.001° |
| γ | 90° |
| Cell volume | 2130.4 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1543256.cif 1543256.hkl |
| 182573 | 2016-05-05 | cif/ hkl/ Adding structures of 1543256 via cif-deposit CGI script. |
1543256.cif 1543256.hkl |
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