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Information card for entry 4030080
Preview
| Coordinates | 4030080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H30 N2 O3 S Si |
|---|---|
| Calculated formula | C16 H30 N2 O3 S Si |
| SMILES | S([C@@H](N1C(=O)NC(=O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)C.S([C@H](N1C(=O)NC(=O)C=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)C |
| Title of publication | Investigation of Diastereoselective Acyclic α-Alkoxydithioacetal Substitutions Involving Thiacarbenium Intermediates. |
| Authors of publication | Prévost, Michel; Dostie, Starr; Waltz, Marie-Ève; Guindon, Yvan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 10504 |
| a | 6.6294 ± 0.0001 Å |
| b | 9.4896 ± 0.0001 Å |
| c | 16.8567 ± 0.0002 Å |
| α | 93.802 ± 0.001° |
| β | 98.632 ± 0.001° |
| γ | 100.149 ± 0.001° |
| Cell volume | 1027.35 ± 0.02 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections | 0.2033 |
| Weighted residual factors for all reflections included in the refinement | 0.1991 |
| Goodness-of-fit parameter for all reflections | 1.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030080.cif |
| 178479 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030080.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4030080.cif |
| 127170 | 2014-11-12 | cif/ Updating files of 4030080, 4030081 Original log message: Adding full bibliography for 4030080--4030081.cif. |
4030080.cif |
| 125619 | 2014-10-21 | cif/ Adding structures of 4030080 via cif-deposit CGI script. |
4030080.cif |
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Users of the data should acknowledge the original authors of the
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