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Information card for entry 7051848
Preview
| Coordinates | 7051848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 Br N2 O4 S |
|---|---|
| Calculated formula | C12 H13 Br N2 O4 S |
| SMILES | C1(C2=C(CCCC2)S(=O)(=O)N1c1cccc(n1)Br)OO |
| Title of publication | Novel hydroperoxy sultam, 2-(6-bromo-pyrid-2-yl)-2,3,4,5,6,7-hexahydro-1,2-benzisothiazol-3-hydroperoxy 1,1-dioxide: synthesis, crystal structure and kinetics of catalytic interaction with cyclooctene |
| Authors of publication | Makota, O.; Eilfeld, A.; Trach, Yu.; Schulze, B.; Sieler, J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 6 |
| Pages of publication | 1020 |
| a | 8.8338 ± 0.0007 Å |
| b | 11.941 ± 0.0006 Å |
| c | 12.9247 ± 0.0008 Å |
| α | 90° |
| β | 97.458 ± 0.006° |
| γ | 90° |
| Cell volume | 1351.82 ± 0.15 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180072 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/18. |
7051848.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051848.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051848.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051848.cif |
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