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Information card for entry 4030992
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4030992.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H20 F2 N2 O2 |
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Calculated formula | C19 H20 F2 N2 O2 |
SMILES | O=C(N(C)C)CN(C(c1ccccc1)c1ccccc1)C(=O)C(F)F |
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 | 11.36582 ± 0.00011 Å |
b | 15.33727 ± 0.00014 Å |
c | 9.60241 ± 0.00009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1673.9 ± 0.03 Å3 |
Cell temperature | 119.97 ± 0.1 K |
Ambient diffraction temperature | 119.97 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0304 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0795 |
Weighted residual factors for all reflections included in the refinement | 0.0799 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4030992.html
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Users of the data should acknowledge the original authors of the
structural data.