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Information card for entry 2108625
Preview
| Coordinates | 2108625.cif |
|---|---|
| Structure factors | 2108625.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H17 F4 N O |
|---|---|
| Calculated formula | C22 H17 F4 N O |
| SMILES | [C@H]1(c2ccc(cc2CCN1c1c(c(ccc1)F)F)OC)c1c(c(ccc1)F)F |
| Title of publication | Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies |
| Authors of publication | Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| a | 8.21 ± 0.004 Å |
| b | 6.33 ± 0.002 Å |
| c | 17.277 ± 0.009 Å |
| α | 90° |
| β | 102.41 ± 0.019° |
| γ | 90° |
| Cell volume | 876.9 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254276 (current) | 2020-07-14 | cif/ hkl/ Adding structures of 2108625, 2108626, 2108627, 2108628, 2108629, 2108630, 2108631, 2108632, 2108633, 2108634, 2108635, 2108636, 2108637, 2108638, 2108639, 2108640, 2108641, 2108642, 2108643, 2108644 via cif-deposit CGI script. |
2108625.cif 2108625.hkl |
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Users of the data should acknowledge the original authors of the
structural data.