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Information card for entry 2212532
Preview
Coordinates | 2212532.cif |
---|---|
Structure factors | 2212532.hkl |
Original IUCr paper | HTML |
Chemical name | (2RS,5SR,6SR)-Ethyl 2,6-bis(4-fluorophenyl)-4-hydroxy-5-phenylsulfanyl- 1,2,5,6-tetrahydropyridine-3-carboxylate |
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Formula | C26 H23 F2 N O3 S |
Calculated formula | C26 H23 F2 N O3 S |
SMILES | [C@H]1(C(=C([C@H]([C@H](c2ccc(cc2)F)N1)Sc1ccccc1)O)C(=O)OCC)c1ccc(cc1)F.[C@@H]1(C(=C([C@@H]([C@@H](c2ccc(cc2)F)N1)Sc1ccccc1)O)C(=O)OCC)c1ccc(cc1)F |
Title of publication | (2<i>RS</i>,5<i>SR</i>,6<i>SR</i>)-Ethyl 2,6-bis(4-fluorophenyl)-4-hydroxy-5-phenylsulfanyl-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 | o1377 - o1379 |
a | 18.3565 ± 0.0011 Å |
b | 5.7293 ± 0.0007 Å |
c | 22.1286 ± 0.0013 Å |
α | 90° |
β | 94.242 ± 0.018° |
γ | 90° |
Cell volume | 2320.9 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.146 |
Residual factor for significantly intense reflections | 0.0786 |
Weighted residual factors for significantly intense reflections | 0.2324 |
Weighted residual factors for all reflections included in the refinement | 0.2787 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
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/2212532.html
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