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Information card for entry 1557749
Preview
| Coordinates | 1557749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ((S)-3-(2,6-diethylbenzyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-3,4-dihydroisoquinoline) palladium(II) chloride |
|---|---|
| Formula | C27 H27 Cl4 F3 N2 Pd |
| Calculated formula | C27 H27 Cl4 F3 N2 Pd |
| SMILES | [Pd]1([N]2=C(c3[n]1cc(cc3)C(F)(F)F)c1ccccc1C[C@H]2Cc1c(cccc1CC)CC)(Cl)Cl.ClCCl |
| Title of publication | Catalytic enantioselective synthesis of tetrasubstituted chromanones via palladium-catalyzed asymmetric conjugate arylation using chiral pyridine-dihydroisoquinoline ligands |
| Authors of publication | Baek, Doohyun; Ryu, Huijeong; Ryu, Ji Yeon; Lee, Junseong; Stoltz, Brian M.; Hong, Sukwon |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 18 |
| Pages of publication | 4602 - 4607 |
| a | 7.3222 ± 0.0002 Å |
| b | 16.3645 ± 0.0005 Å |
| c | 22.9119 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2745.4 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0676 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257389 (current) | 2020-10-06 | cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif. |
1557749.cif |
| 252740 | 2020-06-05 | cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif. |
1557749.cif |
| 250473 | 2020-04-08 | cif/ Adding structures of 1557749, 1557750 via cif-deposit CGI script. |
1557749.cif |
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Users of the data should acknowledge the original authors of the
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