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Information card for entry 2108644
Preview
| Coordinates | 2108644.cif |
|---|---|
| Structure factors | 2108644.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H21 N O |
|---|---|
| Calculated formula | C22 H21 N O |
| SMILES | c12cc(ccc1C(c1ccccc1)N(CC2)c1ccccc1)OC |
| 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 | 10.3744 ± 0.0014 Å |
| b | 16.379 ± 0.002 Å |
| c | 19.851 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3373.1 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
2108644.cif 2108644.hkl |
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Users of the data should acknowledge the original authors of the
structural data.