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Information card for entry 1544180
Preview
Coordinates | 1544180.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H18 N2 O2 S |
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Calculated formula | C16 H18 N2 O2 S |
SMILES | S(=O)(=O)(N[C@@H]1Cc2c(NC1)cccc2)c1ccc(cc1)C |
Title of publication | Enantioselective transfer hydrogenation, a key step for the synthesis of 3-aminotetrahydroquinolines |
Authors of publication | Aillerie, Alexandre; Lemau de Talencé, Vincent; Dumont, Clément; Pellegrini, Sylvain; Capet, Frédéric; Bousquet, Till; Pélinski, Lydie |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 11 |
Pages of publication | 9034 |
a | 6.4138 ± 0.0006 Å |
b | 7.6858 ± 0.0007 Å |
c | 15.2182 ± 0.0014 Å |
α | 90° |
β | 99.722 ± 0.003° |
γ | 90° |
Cell volume | 739.41 ± 0.12 Å3 |
Cell temperature | 299 ± 2 K |
Ambient diffraction temperature | 299.43 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 | 0.0422 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.0863 |
Weighted residual factors for all reflections included in the refinement | 0.0903 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
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/1544180.html
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