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Information card for entry 2226812
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| Coordinates | 2226812.cif |
|---|---|
| Structure factors | 2226812.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine- 3-carboxylate |
|---|---|
| Formula | C26 H30 N2 O4 S |
| Calculated formula | C26 H30 N2 O4 S |
| SMILES | [C@@H]1(CC(=C([C@@H](c2ccccc2)N1C(=O)CN1CCSCC1)C(=O)OCC)O)c1ccccc1.[C@H]1(CC(=C([C@H](c2ccccc2)N1C(=O)CN1CCSCC1)C(=O)OCC)O)c1ccccc1 |
| Title of publication | Ethyl 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-3-carboxylate |
| Authors of publication | Aridoss, G.; Sundaramoorthy, S.; Velmurugan, D.; Park, K. S.; Jeong, Y. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1982 |
| a | 10.9561 ± 0.0006 Å |
| b | 9.5665 ± 0.0006 Å |
| c | 22.9011 ± 0.0012 Å |
| α | 90° |
| β | 93.575 ± 0.003° |
| γ | 90° |
| Cell volume | 2395.6 ± 0.2 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1886 |
| Weighted residual factors for all reflections included in the refinement | 0.2165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181189 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/68. |
2226812.cif 2226812.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226812.cif 2226812.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226812.cif 2226812.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226812.cif 2226812.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226812.cif 2226812.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226812.cif 2226812.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226812.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.