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Information card for entry 7123725
Preview
| Coordinates | 7123725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 N3 O2 |
|---|---|
| Calculated formula | C23 H17 N3 O2 |
| Title of publication | Enantioselective Synthesis of Isoquinoline-1,3(2H,4H)-dione Derivatives via Chiral Phosphoric Acid Catalyzed aza-Friedel−Crafts Reaction |
| Authors of publication | you, yong; Lu, Wen-Ya; Xie, Ke-Xin; Zhao, Jian-Qiang; Wang, Zhen-Hua; Yuan, Weicheng |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 8.05116 ± 0.00014 Å |
| b | 10.41903 ± 0.00019 Å |
| c | 21.8099 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1829.53 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123725.cif |
| 216538 | 2019-06-26 | cif/ Adding structures of 7123724, 7123725, 7123726 via cif-deposit CGI script. |
7123725.cif |
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Users of the data should acknowledge the original authors of the
structural data.