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Information card for entry 4037820
Preview
| Coordinates | 4037820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 F3 N2 O4 |
|---|---|
| Calculated formula | C19 H13 F3 N2 O4 |
| SMILES | FC(F)(F)c1ccc2c(N3N(C2C(=O)OCC)C(=O)c2ccccc2C3=O)c1 |
| Title of publication | Ru(II)-Catalyzed C-H Hydroxyalkylation and Mitsunobu Cyclization of N-Aryl Phthalazinones. |
| Authors of publication | Kim, Kunyoung; Han, Sang Hoon; Jeoung, Daeun; Ghosh, Prithwish; Kim, Saegun; Kim, Seung Jun; Ku, Jin-Mo; Mishra, Neeraj Kumar; Kim, In Su |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 13.5796 ± 0.0003 Å |
| b | 9.3714 ± 0.0002 Å |
| c | 15.1038 ± 0.0004 Å |
| α | 90° |
| β | 115.716 ± 0.002° |
| γ | 90° |
| Cell volume | 1731.73 ± 0.08 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1667 |
| Weighted residual factors for all reflections included in the refinement | 0.2024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246923 (current) | 2020-01-17 | cif/ Adding structures of 4037820 via cif-deposit CGI script. |
4037820.cif |
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