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Information card for entry 7129620
Preview
| Coordinates | 7129620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H20 N2 O2 |
|---|---|
| Calculated formula | C25 H20 N2 O2 |
| SMILES | OC[C@]1(C=COc2n(nc(c3ccccc3)c12)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Pyranopyrazoles with a Chiral Quaternary Carbon Stereocenter via Copper-catalyzed Enantioselective [3+3] Cycloaddition |
| Authors of publication | Wang, Meihui; Li, Bo; Gong, Baihui; Yao, Hequan; Lin, Aijun |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 9.8692 ± 0.0003 Å |
| b | 10.1814 ± 0.0004 Å |
| c | 19.2471 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1933.99 ± 0.12 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272252 (current) | 2022-01-27 | cif/ Adding structures of 7129620 via cif-deposit CGI script. |
7129620.cif |
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Users of the data should acknowledge the original authors of the
structural data.