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Information card for entry 2228965
Preview
| Coordinates | 2228965.cif |
|---|---|
| Structure factors | 2228965.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>R</i>)-(+)-Dimethyl[4-oxido-2-oxo-1-(1-phenylethyl)-1,2,5,6- tetrahydropyridin-3-yl]sulfonium |
|---|---|
| Formula | C15 H19 N O2 S |
| Calculated formula | C15 H19 N O2 S |
| SMILES | S(C)(=C1C(=O)N([C@@H](c2ccccc2)C)CCC1=O)C |
| Title of publication | (<i>R</i>)-(+)-Dimethyl[4-oxido-2-oxo-1-(1-phenylethyl)-1,2,5,6-tetrahydropyridin-3-yl]sulfonium |
| Authors of publication | Gordillo, Paola G.; Terán, Joel L.; Juárez, Jorge R.; Mendoza, Angel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o239 |
| a | 5.986 ± 0.0017 Å |
| b | 7.405 ± 0.0014 Å |
| c | 31.589 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1400.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (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 2/22/89. |
2228965.cif 2228965.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. |
2228965.cif 2228965.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228965.cif 2228965.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. | 2228965.cif 2228965.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228965.cif 2228965.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228965.cif 2228965.hkl |
| 11983 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228965 via cif-deposit CGI script. |
2228965.cif |
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Users of the data should acknowledge the original authors of the
structural data.