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Information card for entry 4030996
Preview
Coordinates | 4030996.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H21 Cl3 F2 N2 O S |
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Calculated formula | C19 H21 Cl3 F2 N2 O S |
SMILES | S=C(N(C)C)CN(C(=O)C(F)F)[C@H](c1c2ccccc2ccc1)C.ClC(Cl)Cl |
Title of publication | Effects of thionation and fluorination on cis-trans isomerization in tertiary amides: an investigation of N-alkylglycine (peptoid) rotamers. |
Authors of publication | Engel-Andreasen, Jens; Wich, Kathrine; Laursen, Jonas S.; Harris, Pernille; Olsen, Christian A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 11 |
Pages of publication | 5415 - 5427 |
a | 8.1156 ± 0.0006 Å |
b | 19.852 ± 0.0012 Å |
c | 12.9765 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2090.7 ± 0.2 Å3 |
Cell temperature | 121 ± 2 K |
Ambient diffraction temperature | 121 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0741 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.1738 |
Weighted residual factors for all reflections included in the refinement | 0.1851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation probe | x-ray |
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/4030996.html
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