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Information card for entry 4037821
Preview
| Coordinates | 4037821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 N2 O5 |
|---|---|
| Calculated formula | C18 H14 N2 O5 |
| SMILES | OC1(N2N(C(=O)c3c(C2=O)cccc3)c2ccccc12)C(=O)OCC |
| 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 | 12.8854 ± 0.0002 Å |
| b | 16.3596 ± 0.0003 Å |
| c | 7.595 ± 0.0001 Å |
| α | 90° |
| β | 91.524 ± 0.001° |
| γ | 90° |
| Cell volume | 1600.46 ± 0.04 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246924 (current) | 2020-01-17 | cif/ Adding structures of 4037821 via cif-deposit CGI script. |
4037821.cif |
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Users of the data should acknowledge the original authors of the
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