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Information card for entry 4064053
Preview
Coordinates | 4064053.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H49 F3 N3 O4 P Pd S |
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Calculated formula | C46 H49 F3 N3 O4 P Pd S |
SMILES | [Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1)CC(=O)NC.S(=O)(=O)(C(F)(F)F)[O-] |
Title of publication | Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles |
Authors of publication | Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 5 |
Pages of publication | 1079 |
a | 12.2756 ± 0.0005 Å |
b | 13.6966 ± 0.0005 Å |
c | 14.0469 ± 0.0005 Å |
α | 70.198 ± 0.004° |
β | 82.776 ± 0.004° |
γ | 76.276 ± 0.004° |
Cell volume | 2156 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0416 |
Residual factor for significantly intense reflections | 0.0291 |
Weighted residual factors for significantly intense reflections | 0.0678 |
Weighted residual factors for all reflections included in the refinement | 0.0703 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4064053.html
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Users of the data should acknowledge the original authors of the
structural data.