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Information card for entry 1542699
Preview
| Coordinates | 1542699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 F N O |
|---|---|
| Calculated formula | C17 H16 F N O |
| SMILES | c1ccccc1CC1=NC(CF)(c2ccccc2)OC1 |
| Title of publication | Linking of Alcohols with Vinyl Azides. |
| Authors of publication | Wang, Yi-Feng; Hu, Ming; Hayashi, Hirohito; Xing, Bengang; Chiba, Shunsuke |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 992 |
| a | 5.5492 ± 0.0005 Å |
| b | 10.9097 ± 0.0011 Å |
| c | 11.6094 ± 0.0012 Å |
| α | 102.644 ± 0.003° |
| β | 93.799 ± 0.003° |
| γ | 96.078 ± 0.003° |
| Cell volume | 679.03 ± 0.12 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542699.cif |
| 177348 | 2016-03-04 | cif/ Adding structures of 1542699 via cif-deposit CGI script. |
1542699.cif |
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Users of the data should acknowledge the original authors of the
structural data.