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Information card for entry 7151409
Preview
| Coordinates | 7151409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N O3 S |
|---|---|
| Calculated formula | C12 H13 N O3 S |
| SMILES | O1[C@@]([C@H]1C(C)C)(S(=O)(=O)c1ccccc1)C#N.O1[C@]([C@@H]1C(C)C)(S(=O)(=O)c1ccccc1)C#N |
| Title of publication | Synthesis and crystal structures of 2-substituted-2-phenylsulfonyloxiranes: evidence for a generalised anomeric effect in 2-phenylsulfonyloxiranesElectronic supplementary information (ESI) available: PDB files of the crystal structures of compounds 5, 6b and 7. See http://www.rsc.org/suppdata/ob/b3/b301409f/ |
| Authors of publication | Jackson, Richard F. W.; Dunn, Sara F. C.; McCamley, Andrew; Clegg, William |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 14 |
| Pages of publication | 2527 |
| a | 12.419 ± 0.001 Å |
| b | 10.721 ± 0.001 Å |
| c | 9.853 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1311.9 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151409.cif |
| 180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151409.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151409.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151409.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151409.cif |
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