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Information card for entry 4027373
Preview
Coordinates | 4027373.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H25 N O3 S |
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Calculated formula | C20 H25 N O3 S |
SMILES | S(=O)(=O)(N1CC[C@@H](C[C@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@H](C[C@@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C |
Title of publication | C-H Bond Functionalization via Hydride Transfer: Formation of α-Arylated Piperidines and 1,2,3,4-Tetrahydroisoquinolines via Stereoselective Intramolecular Amination of Benzylic C-H Bonds |
Authors of publication | Paul A. Vadola; Ignacio Carrera; Dalibor Sames |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 6689 - 6702 |
a | 12.8046 ± 0.0007 Å |
b | 10.1185 ± 0.0005 Å |
c | 15.2099 ± 0.0008 Å |
α | 90° |
β | 105.492 ± 0.001° |
γ | 90° |
Cell volume | 1899.05 ± 0.17 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0507 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.109 |
Weighted residual factors for all reflections included in the refinement | 0.1186 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/4027373.html
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Users of the data should acknowledge the original authors of the
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