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Information card for entry 1503141
Preview
Coordinates | 1503141.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H18 Cl3 N O6 S |
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Calculated formula | C14 H18 Cl3 N O6 S |
SMILES | ClC(Cl)(Cl)COS(=O)(=O)N[C@H](c1ccc(OC)cc1)[C@H](C)C(=O)OC.ClC(Cl)(Cl)COS(=O)(=O)N[C@@H](c1ccc(OC)cc1)[C@@H](C)C(=O)OC |
Title of publication | Acyclic stereocontrol in the catalytic C-H amination of benzylic methylene groups. |
Authors of publication | Nörder, Anike; Herrmann, Pavel; Herdtweck, Eberhard; Bach, Thorsten |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 16 |
Pages of publication | 3690 - 3692 |
a | 10.1519 ± 0.0005 Å |
b | 10.3366 ± 0.0006 Å |
c | 18.7036 ± 0.0009 Å |
α | 90° |
β | 99.174 ± 0.003° |
γ | 90° |
Cell volume | 1937.58 ± 0.18 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0498 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.1122 |
Weighted residual factors for all reflections included in the refinement | 0.1164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
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/1503141.html
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