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Information card for entry 1542984
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| Coordinates | 1542984.cif |
|---|---|
| Structure factors | 1542984.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-5,6-diphenylpyridazine-4-carboxylate |
|---|---|
| Formula | C28 H25 N3 O3 S |
| Calculated formula | C28 H25 N3 O3 S |
| SMILES | S(c1nnc(c(c1C(=O)OCC)c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(cc1)C |
| Title of publication | Ethyl 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-5,6-diphenylpyridazine-4-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 | 3 |
| Pages of publication | x160479 |
| a | 10.2254 ± 0.0003 Å |
| b | 26.6695 ± 0.0009 Å |
| c | 9.921 ± 0.0003 Å |
| α | 90° |
| β | 110.718 ± 0.001° |
| γ | 90° |
| Cell volume | 2530.56 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1542984.cif 1542984.hkl |
| 180636 | 2016-03-31 | cif/ hkl/ Adding structures of 1542984 via cif-deposit CGI script. |
1542984.cif 1542984.hkl |
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Users of the data should acknowledge the original authors of the
structural data.