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Information card for entry 1555872
Preview
| Coordinates | 1555872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N O2 |
|---|---|
| Calculated formula | C25 H19 N O2 |
| SMILES | N1(C=Cc2ccccc2[C@]1(C#Cc1ccccc1)c1ccccc1)C(=O)OC |
| Title of publication | Enantioselective, Copper-Catalyzed Alkynylation of Ketimines To Deliver Isoquinolines with α-Diaryl Tetrasubstituted Stereocenters. |
| Authors of publication | Dasgupta, Srimoyee; Liu, Jixin; Shoffler, Clarissa A.; Yap, Glenn P. A.; Watson, Mary P. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 6006 - 6009 |
| a | 8.7464 ± 0.0004 Å |
| b | 9.4368 ± 0.0004 Å |
| c | 11.5501 ± 0.0006 Å |
| α | 90° |
| β | 93.365 ± 0.002° |
| γ | 90° |
| Cell volume | 951.68 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555872.cif |
| 239197 | 2019-11-24 | cif/ Adding structures of 1555872 via cif-deposit CGI script. |
1555872.cif |
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Users of the data should acknowledge the original authors of the
structural data.