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Information card for entry 1555327
Preview
| Coordinates | 1555327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Cl F2 N |
|---|---|
| Calculated formula | C15 H10 Cl F2 N |
| SMILES | Clc1c(cccc1)C(C(F)F)(c1ccccc1)C#N |
| Title of publication | α-Difluoromethylation on sp(3) Carbon of Nitriles Using Fluoroform and Ruppert-Prakash Reagent. |
| Authors of publication | Aikawa, Kohsuke; Maruyama, Kenichi; Honda, Kazuya; Mikami, Koichi |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4882 - 4885 |
| a | 6.5538 ± 0.0005 Å |
| b | 13.9376 ± 0.001 Å |
| c | 13.754 ± 0.0011 Å |
| α | 90° |
| β | 92.544 ± 0.003° |
| γ | 90° |
| Cell volume | 1255.11 ± 0.17 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238488 (current) | 2019-11-24 | cif/ Adding structures of 1555327 via cif-deposit CGI script. |
1555327.cif |
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Users of the data should acknowledge the original authors of the
structural data.