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Information card for entry 2108642
Preview
| Coordinates | 2108642.cif |
|---|---|
| Structure factors | 2108642.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 F4 N O |
|---|---|
| Calculated formula | C22 H17 F4 N O |
| SMILES | Fc1cc(F)cc(N2C(c3ccc(OC)cc3CC2)c2c(F)ccc(F)c2)c1 |
| 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 | 10.6975 ± 0.0007 Å |
| b | 13.2186 ± 0.0004 Å |
| c | 13.6339 ± 0.0002 Å |
| α | 68.667 ± 0.014° |
| β | 80.428 ± 0.018° |
| γ | 81.09 ± 0.02° |
| Cell volume | 1761.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108642.cif 2108642.hkl |
| 254276 | 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. |
2108642.cif 2108642.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.