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Information card for entry 7204403
Preview
| Coordinates | 7204403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H9 F3 O3 S |
|---|---|
| Calculated formula | C10 H9 F3 O3 S |
| SMILES | S(=O)(/C=C/C(O)(O)C(F)(F)F)c1ccccc1 |
| Title of publication | ??-Trifluoroacetylvinyl phenyl sulfoxide???synthesis, Diels???Alder reaction and computational study |
| Authors of publication | Krasovsky, Arkady L.; Pissarev, Serge A.; Nenajdenko, Valentine G.; Balenkova, Elizabeth S. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2002 |
| Journal issue | 22 |
| Pages of publication | 2554 |
| a | 19.913 ± 0.004 Å |
| b | 5.138 ± 0.001 Å |
| c | 22.413 ± 0.004 Å |
| α | 90° |
| β | 90.92 ± 0.03° |
| γ | 90° |
| Cell volume | 2292.8 ± 0.8 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 | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7204403.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204403.cif |
| 180375 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/44. |
7204403.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204403.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204403.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/. |
7204403.cif |
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Users of the data should acknowledge the original authors of the
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