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Information card for entry 1505496
Preview
| Coordinates | 1505496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Me2 3T O2 |
|---|---|
| Formula | C22 H28 O2 S3 |
| Calculated formula | C22 H28 O2 S3 |
| SMILES | CCCCC1=C(c2ccc(s2)C)S(=O)(=O)C(=C1CCCC)c1ccc(s1)C |
| Title of publication | Reverse selectivity in m-CPBA oxidation of oligothiophenes to sulfones. |
| Authors of publication | Pappenfus, Ted M.; Melby, Jacob H.; Hansen, Brent B.; Sumption, Devin M.; Hubers, Scott A.; Janzen, Daron E.; Ewbank, Paul C.; McGee, Kari A.; Burand, Michael W.; Mann, Kent R. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 3721 - 3724 |
| a | 8.7636 ± 0.0015 Å |
| b | 11.4311 ± 0.0019 Å |
| c | 22.392 ± 0.004 Å |
| α | 84.673 ± 0.003° |
| β | 84.832 ± 0.003° |
| γ | 83.554 ± 0.003° |
| Cell volume | 2212.2 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0829 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| 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 | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505496.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505496.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505496.cif |
| 45671 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505496, 1505497 via cif-deposit CGI script. |
1505496.cif |
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