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Information card for entry 1561311
Preview
| Coordinates | 1561311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 Br F2 N O2 |
|---|---|
| Calculated formula | C17 H12 Br F2 N O2 |
| SMILES | BrCC(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)(F)F |
| Title of publication | Difluorination of α-(Bromomethyl)styrenes via I(I)/I(III) Catalysis: Facile Access to Electrophilic Linchpins for Drug Discovery |
| Authors of publication | Häfliger, Joel; Livingstone, Keith; Daniliuc, Constantin; Gilmour, Ryan |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 4.7731 ± 0.0008 Å |
| b | 11.3543 ± 0.0017 Å |
| c | 14.65 ± 0.002 Å |
| α | 67.712 ± 0.005° |
| β | 85.665 ± 0.005° |
| γ | 88.114 ± 0.006° |
| Cell volume | 732.53 ± 0.19 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263395 (current) | 2021-03-28 | cif/ Adding structures of 1561311 via cif-deposit CGI script. |
1561311.cif |
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Users of the data should acknowledge the original authors of the
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