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Information card for entry 1555871
Preview
| Coordinates | 1555871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C142 H123 Cl8 Cu10 I10 N18 O12 |
|---|---|
| Calculated formula | C138 H115 Cu10 I10 N18 O12 |
| SMILES | [Cu]1234[Cu]5([I]1)([N]1=C(c6[n]3c(C3=[N]2[C@H](c2ccccc2)CO3)ccc6)OC[C@H]1c1ccccc1)[n]1c(C2=[N]4[C@H](c3ccccc3)CO2)cccc1C1=[N]5[C@@H](CO1)c1ccccc1.[Cu]1234[Cu]5([I]1)([N]1=C(c6[n]3c(C3=[N]2[C@H](c2ccccc2)CO3)ccc6)OC[C@H]1c1ccccc1)[n]1c(C2=[N]4[C@H](c3ccccc3)CO2)cccc1C1=[N]5[C@@H](CO1)c1ccccc1.[Cu]1234[Cu]5([I]1)([N]1=C(c6[n]3c(C3=[N]2[C@H](c2ccccc2)CO3)ccc6)OC[C@H]1c1ccccc1)[n]1c(C2=[N]4[C@H](c3ccccc3)CO2)cccc1C1=[N]5[C@@H](CO1)c1ccccc1.[Cu]12([Cu]34([Cu]5([Cu]([I]4)([I]5)I)([I]2)[I]3)[I]1)I |
| 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 | 16.7926 ± 0.0013 Å |
| b | 23.6471 ± 0.0019 Å |
| c | 19.7202 ± 0.0015 Å |
| α | 90° |
| β | 91.4006 ± 0.0015° |
| γ | 90° |
| Cell volume | 7828.5 ± 1.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239196 (current) | 2019-11-24 | cif/ Adding structures of 1555871 via cif-deposit CGI script. |
1555871.cif |
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