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Information card for entry 7112229
Preview
| Coordinates | 7112229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 F3 N O2 S |
|---|---|
| Calculated formula | C18 H14 F3 N O2 S |
| SMILES | S(=O)(=O)(n1c(c2ccccc2)cc(c1)C(F)(F)F)c1ccc(cc1)C |
| Title of publication | Pyrroles versus cyclic nitrones: catalyst-controlled divergent cyclization of N-(2-perfluoroalkyl-3-alkynyl) hydroxylamines |
| Authors of publication | Qin Zeng; Li Zhang; Jieru Yang; Bing Xu; Yuanjing Xiao; Junliang Zhang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4203 |
| a | 11.455 ± 0.002 Å |
| b | 11.918 ± 0.002 Å |
| c | 14.701 ± 0.003 Å |
| α | 111.716 ± 0.006° |
| β | 100.424 ± 0.006° |
| γ | 107.197 ± 0.006° |
| Cell volume | 1683.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0846 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Weighted residual factors for all reflections included in the refinement | 0.1776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
7112229.cif |
| 180236 | 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 7/11/22. |
7112229.cif |
| 126140 | 2014-11-01 | cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries. |
7112229.cif |
| 108409 | 2014-04-01 | cif/ Adding structures of 7112227, 7112228, 7112229 via cif-deposit CGI script. |
7112229.cif |
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Users of the data should acknowledge the original authors of the
structural data.