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Information card for entry 2212531
Preview
Coordinates | 2212531.cif |
---|---|
Structure factors | 2212531.hkl |
Original IUCr paper | HTML |
Chemical name | (2RS,5RS,6RS)-Ethyl 4-hydroxy-2,6-di-p-tolyl-5-p-tolylsulfanyl- 1,2,5,6-tetrahydropyridine-3-carboxylate |
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Formula | C29 H31 N O3 S |
Calculated formula | C29 H31 N O3 S |
SMILES | [C@@H]1(C(=C([C@H]([C@H](c2ccc(cc2)C)N1)Sc1ccc(cc1)C)O)C(=O)OCC)c1ccc(cc1)C.[C@H]1(C(=C([C@@H]([C@@H](c2ccc(cc2)C)N1)Sc1ccc(cc1)C)O)C(=O)OCC)c1ccc(cc1)C |
Title of publication | (2<i>RS</i>,5<i>RS</i>,6<i>RS</i>)-Ethyl 4-hydroxy-2,6-di-<i>p</i>-tolyl-5-<i>p</i>-tolylsulfanyl-1,2,5,6-tetrahydropyridine-3-carboxylate |
Authors of publication | J. Suresh; R. Suresh Kumar; S. Perumal; S. Natarajan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 3 |
Pages of publication | o1375 - o1376 |
a | 12.7293 ± 0.0007 Å |
b | 10.4916 ± 0.0012 Å |
c | 39.6468 ± 0.001 Å |
α | 90° |
β | 96.99 ± 0.011° |
γ | 90° |
Cell volume | 5255.5 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.1326 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.113 |
Weighted residual factors for all reflections included in the refinement | 0.146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2212531.html
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Users of the data should acknowledge the original authors of the
structural data.