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Information card for entry 1529851
Preview
| Coordinates | 1529851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br F2 N O |
|---|---|
| Calculated formula | C16 H10 Br F2 N O |
| SMILES | Brc1ccc(cc1)c1onc(c1C(F)F)c1ccccc1 |
| Title of publication | Difluoromethylation of Terminal Alkynes by Fluoroform. |
| Authors of publication | Okusu, Satoshi; Tokunaga, Etsuko; Shibata, Norio |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3802 - 3805 |
| a | 17.957 ± 0.004 Å |
| b | 6.8848 ± 0.0014 Å |
| c | 22.81 ± 0.005 Å |
| α | 90° |
| β | 99.781 ± 0.003° |
| γ | 90° |
| Cell volume | 2779 ± 1 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154510 (current) | 2015-09-05 | cif/ Adding structures of 1529851 via cif-deposit CGI script. |
1529851.cif |
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