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Information card for entry 1543179
Preview
| Coordinates | 1543179.cif |
|---|---|
| Structure factors | 1543179.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Piperidinium 4-(4-chlorophenyl)-3-cyano-5-ethoxycarbonyl-6-methylpyridine-2-thiolate |
|---|---|
| Chemical name | Piperidin-1-ium [4-(4-chlorophenyl)-3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanide |
| Formula | C21 H24 Cl N3 O2 S |
| Calculated formula | C21 H24 Cl N3 O2 S |
| SMILES | Clc1ccc(c2c(c([S-])nc(c2C(=O)OCC)C)C#N)cc1.[NH2+]1CCCCC1 |
| Title of publication | Piperidinium 4-(4-chlorophenyl)-3-cyano-5-ethoxycarbonyl-6-methylpyridine-2-thiolate |
| Authors of publication | Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160651 |
| a | 7.2363 ± 0.0002 Å |
| b | 24.26 ± 0.0007 Å |
| c | 12.9049 ± 0.0004 Å |
| α | 90° |
| β | 105.603 ± 0.001° |
| γ | 90° |
| Cell volume | 2182 ± 0.11 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1543179.cif 1543179.hkl |
| 182319 | 2016-04-28 | cif/ hkl/ Adding structures of 1543179 via cif-deposit CGI script. |
1543179.cif 1543179.hkl |
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Users of the data should acknowledge the original authors of the
structural data.