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Information card for entry 4105887
Preview
Coordinates | 4105887.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H22 N2 O2 S |
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Calculated formula | C20 H22 N2 O2 S |
SMILES | S(=O)(=O)(N1C[C@H](CC[C@@H]1c1ccc(cc1)C#N)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](CC[C@H]1c1ccc(cc1)C#N)C)c1ccc(cc1)C |
Title of publication | Highly Diastereoselective Arylations of Substituted Piperidines |
Authors of publication | Stephanie Seel; Tobias Thaler; Keishi Takatsu; Cong Zhang; Hendrik Zipse; Bernd F. Straub; Peter Mayer; Paul Knochel |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 4774 - 4777 |
a | 5.4884 ± 0.0002 Å |
b | 11.8978 ± 0.0008 Å |
c | 14.2002 ± 0.0007 Å |
α | 77.357 ± 0.005° |
β | 86.323 ± 0.004° |
γ | 87.651 ± 0.004° |
Cell volume | 902.58 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0646 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0797 |
Weighted residual factors for all reflections included in the refinement | 0.0847 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4105887.html
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Users of the data should acknowledge the original authors of the
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