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Information card for entry 4131747
Preview
| Coordinates | 4131747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O2 |
|---|---|
| Calculated formula | C22 H23 N O2 |
| Title of publication | Ni-Al Bimetallic Catalyzed Enantioselective Cycloaddition of Cyclopropyl Carboxamide with Alkyne. |
| Authors of publication | Liu, Qi-Sheng; Wang, De-Yin; Yang, Zhi-Jun; Luan, Yu-Xin; Yang, Jin-Fei; Li, Jiang-Fei; Pu, You-Ge; Ye, Mengchun |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 50 |
| Pages of publication | 18150 - 18153 |
| a | 9.9392 ± 0.0002 Å |
| b | 10.796 ± 0.0002 Å |
| c | 32.3003 ± 0.0004 Å |
| α | 90° |
| β | 96.08 ± 0.001° |
| γ | 90° |
| Cell volume | 3446.44 ± 0.1 Å3 |
| Cell temperature | 80 ± 1 K |
| Ambient diffraction temperature | 80 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131747.cif |
| 241915 | 2019-11-25 | cif/ Adding structures of 4131747 via cif-deposit CGI script. |
4131747.cif |
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Users of the data should acknowledge the original authors of the
structural data.