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Information card for entry 7116313
Preview
| Coordinates | 7116313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 Cl N O3 S |
|---|---|
| Calculated formula | C17 H14 Cl N O3 S |
| SMILES | Clc1c([C@H]2C=C3N(S(=O)(=O)c4ccccc34)[C@H](O)C2)cccc1 |
| Title of publication | Asymmetric tandem reactions of N-sulfonylimines and α,β-unsaturated aldehydes: an alternative reaction pathway to that of using saturated aldehydes |
| Authors of publication | An, Qianjin; Li, Jing; Shen, Jiefeng; Butt, Nicholas; Liu, Delong; Liu, Yangang; Zhang, Wanbin |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 5 |
| Pages of publication | 885 - 888 |
| a | 7.7401 ± 0.0004 Å |
| b | 14.0157 ± 0.001 Å |
| c | 14.8926 ± 0.001 Å |
| α | 90° |
| β | 91.699 ± 0.005° |
| γ | 90° |
| Cell volume | 1614.88 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116313.cif |
| 211014 | 2018-09-15 | cif/7/11/ Updating bibliography in entries 7116313, 7116475. Marking entry 7116475 as a duplicate of entry 7116313. |
7116313.cif |
| 180277 | 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 7/11/63. |
7116313.cif |
| 129538 | 2015-01-12 | cif/ Adding structures of 7116313 via cif-deposit CGI script. |
7116313.cif |
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Users of the data should acknowledge the original authors of the
structural data.