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Information card for entry 4131459
Preview
Coordinates | 4131459.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H32 N2 O4 S |
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Calculated formula | C29 H32 N2 O4 S |
SMILES | S(=O)(=O)(Oc1ccc([C@@H]([C@H](N(CC=C)C)C(=O)NCc2ccccc2)C=C)cc1)c1ccc(cc1)C |
Title of publication | Tandem Palladium and Isothiourea Relay Catalysis: Enantioselective Synthesis of α-Amino Acid Derivatives via Allylic Amination and [2,3]-Sigmatropic Rearrangement. |
Authors of publication | Spoehrle, Stéphanie S M; West, Thomas H.; Taylor, James E.; Slawin, Alexandra M. Z.; Smith, Andrew D. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 34 |
Pages of publication | 11895 - 11902 |
a | 15.1112 ± 0.0006 Å |
b | 9.7018 ± 0.0002 Å |
c | 19.4687 ± 0.0006 Å |
α | 90° |
β | 105.319 ± 0.004° |
γ | 90° |
Cell volume | 2752.81 ± 0.16 Å3 |
Cell temperature | 125 K |
Ambient diffraction temperature | 125 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0863 |
Residual factor for significantly intense reflections | 0.0667 |
Weighted residual factors for significantly intense reflections | 0.1734 |
Weighted residual factors for all reflections included in the refinement | 0.1997 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4131459.html
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