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Information card for entry 7112582
Preview
| Coordinates | 7112582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H11 Br Cl2 N2 O4 S |
|---|---|
| Calculated formula | C19 H11 Br Cl2 N2 O4 S |
| SMILES | Brc1c(C(=O)/N=C2\SC(/C(=O)N2c2c(Cl)cc(Cl)cc2)=C\C(=O)OC)cccc1 |
| Title of publication | Design, synthesis and molecular modelling of novel methyl[4-oxo-2-(aroylimino)-3-(substituted phenyl)thiazolidin-5-ylidene]acetates as potent and selective aldose reductase inhibitors |
| Authors of publication | Ali, Sher; Saeed, Aamer; Abbas, Naeem; Shahid, Mohammad; Bolte, Michael; Iqbal, Jamshed |
| Journal of publication | MedChemComm |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | 1428 |
| a | 9.2497 ± 0.0007 Å |
| b | 10.8904 ± 0.0009 Å |
| c | 11.0733 ± 0.0009 Å |
| α | 84.708 ± 0.006° |
| β | 73.497 ± 0.006° |
| γ | 69.745 ± 0.006° |
| Cell volume | 1003.34 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1817 |
| Weighted residual factors for all reflections included in the refinement | 0.1928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112582.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112582.cif |
| 111094 | 2014-04-20 | cif/ Adding structures of 7112582 via cif-deposit CGI script. |
7112582.cif |
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Users of the data should acknowledge the original authors of the
structural data.