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Information card for entry 1543041
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| Coordinates | 1543041.cif |
|---|---|
| Structure factors | 1543041.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate |
|---|---|
| Formula | C16 H13 Cl N2 O2 S |
| Calculated formula | C16 H13 Cl N2 O2 S |
| SMILES | Clc1ccc(c2c(c(=S)[nH]c(c2C(=O)OCC)C)C#N)cc1 |
| Title of publication | Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160531 |
| a | 5.9498 ± 0.0002 Å |
| b | 8.0999 ± 0.0002 Å |
| c | 16.3919 ± 0.0004 Å |
| α | 85.99 ± 0.001° |
| β | 81.41 ± 0.001° |
| γ | 82.294 ± 0.001° |
| Cell volume | 773.05 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1543041.cif 1543041.hkl |
| 181834 | 2016-04-06 | cif/ hkl/ Adding structures of 1543041 via cif-deposit CGI script. |
1543041.cif 1543041.hkl |
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Users of the data should acknowledge the original authors of the
structural data.