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Information card for entry 7112228
Preview
| Coordinates | 7112228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 F3 N |
|---|---|
| Calculated formula | C11 H8 F3 N |
| SMILES | FC(F)(F)c1cc([nH]c1)c1ccccc1 |
| 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 | 5.3837 ± 0.0008 Å |
| b | 7.6085 ± 0.0012 Å |
| c | 22.521 ± 0.003 Å |
| α | 90° |
| β | 92.952 ± 0.005° |
| γ | 90° |
| Cell volume | 921.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1458 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180236 (current) | 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. |
7112228.cif |
| 126140 | 2014-11-01 | cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries. |
7112228.cif |
| 108409 | 2014-04-01 | cif/ Adding structures of 7112227, 7112228, 7112229 via cif-deposit CGI script. |
7112228.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.