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Information card for entry 1557749
Preview
Coordinates | 1557749.cif |
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Original paper (by DOI) | HTML |
Chemical name | ((S)-3-(2,6-diethylbenzyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-3,4-dihydroisoquinoline) palladium(II) chloride |
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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 |
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