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Information card for entry 4034752
Preview
| Coordinates | 4034752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 F3 N S |
|---|---|
| Calculated formula | C23 H16 F3 N S |
| SMILES | s1c2ccccc2c2ccc3c(c12)c1ccccc1nc3C(C(F)(F)F)(C)C |
| Title of publication | Synthesis of CMe<sub>2</sub>CF<sub>3</sub>-Containing Heteroarenes via Tandem 1,1-Dimethyltrifluoroethylation and Cyclization of Isonitriles. |
| Authors of publication | Shi, Wen-Qiang; Liu, Shuai; Wang, Chen-Ze; Huang, Yangen; Qing, Feng-Ling; Xu, Xiu-Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 24 |
| Pages of publication | 15236 - 15244 |
| a | 11.6203 ± 0.0006 Å |
| b | 13.0651 ± 0.0007 Å |
| c | 13.7482 ± 0.0007 Å |
| α | 116.11 ± 0.002° |
| β | 101.916 ± 0.002° |
| γ | 90.03 ± 0.002° |
| Cell volume | 1823.92 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034752.cif |
| 226275 | 2019-11-11 | cif/ Adding structures of 4034752 via cif-deposit CGI script. |
4034752.cif |
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Users of the data should acknowledge the original authors of the
structural data.