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Information card for entry 7114750
Preview
| Coordinates | 7114750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 O3 S3 |
|---|---|
| Calculated formula | C19 H16 O3 S3 |
| SMILES | C1(=S)SC2=C([C@@H](c3ccccc3OC)O[C@@H]2c2ccccc2OC)S1.C1(=S)SC2=C([C@H](c3ccccc3OC)O[C@H]2c2ccccc2OC)S1 |
| Title of publication | A novel route towards formylated 1,3-dithiole-2-thiones via an unprecedented allylic 1,4-diol rearrangement |
| Authors of publication | Khan, Tahir; Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 4 |
| Pages of publication | 369 |
| a | 10.349 ± 0.002 Å |
| b | 12.081 ± 0.002 Å |
| c | 15.099 ± 0.003 Å |
| α | 91 ± 0.03° |
| β | 103.07 ± 0.03° |
| γ | 90.72 ± 0.03° |
| Cell volume | 1838.3 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7114750.cif |
| 180261 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47. |
7114750.cif |
| 118322 | 2014-06-29 | cif/ Adding structures of 7114750, 7114751 via cif-deposit CGI script. |
7114750.cif |
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Users of the data should acknowledge the original authors of the
structural data.