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Information card for entry 4025363
Preview
Coordinates | 4025363.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H49 Cl2 O2 P Pd S |
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Calculated formula | C50 H49 Cl2 O2 P Pd S |
SMILES | [Pd]1(Cl)([S]([C@@H]([C@H](O[P]1(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)C12CC3CC(C1)CC(C3)C2)Cl |
Title of publication | Phosphinite Thioethers Derived from Chiral Epoxides. Modular P,S-Ligands for Pd-Catalyzed Asymmetric Allylic Substitutions |
Authors of publication | Xisco Caldentey; Miquel A. Pericàs |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 2628 - 2644 |
a | 11.209 ± 0.0005 Å |
b | 12.4178 ± 0.0006 Å |
c | 31.5636 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4393.4 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0223 |
Residual factor for significantly intense reflections | 0.0215 |
Weighted residual factors for significantly intense reflections | 0.0547 |
Weighted residual factors for all reflections included in the refinement | 0.055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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