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Information card for entry 4132693
Preview
Coordinates | 4132693.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H32 Cl2 F3 N O9 Pd S |
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Calculated formula | C31 H32 Cl2 F3 N O9 Pd S |
SMILES | [Pd]1([S@@](=O)(c2c(ccc(c2)C(F)(F)F)C2OC[C@@H]([N]1=2)c1cc(OC)c(OC)c(OC)c1)c1ccc(cc1)C)(OC(=O)C)OC(=O)C.ClCCl |
Title of publication | Asymmetric Allylic C-H Alkylation via Palladium(II)/ cis-ArSOX Catalysis. |
Authors of publication | Liu, Wei; Ali, Siraj Z.; Ammann, Stephen E.; White, M. Christina |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 34 |
Pages of publication | 10658 - 10662 |
a | 11.5175 ± 0.0006 Å |
b | 12.9029 ± 0.0007 Å |
c | 12.3215 ± 0.0006 Å |
α | 90° |
β | 112.935 ± 0.0017° |
γ | 90° |
Cell volume | 1686.34 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0262 |
Residual factor for significantly intense reflections | 0.024 |
Weighted residual factors for significantly intense reflections | 0.0498 |
Weighted residual factors for all reflections included in the refinement | 0.0508 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
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/4132693.html
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