Information card for entry 7233072
| Formula |
C20 H24 N2 O4 |
| Calculated formula |
C20 H24 N2 O4 |
| Title of publication |
Hydrogen Tunneling Avoided: Enol-Formation From a Charge-tagged Phenyl Pyruvic Acid Derivative Evidenced by Tandem-MS, IR Ion Spectroscopy and Theory |
| Authors of publication |
Paul, Mathias; Peckelsen, Katrin; Thomulka, Thomas; Neudoerfl, Joerg; Martens, Jonathan; Berden, Giel; Oomens, Jos; Berkessel, Albrecht; Meijer, Anthony J. H. M.; Schäfer, Mathias |
| Journal of publication |
Physical Chemistry Chemical Physics |
| Year of publication |
2019 |
| a |
8.6578 ± 0.0003 Å |
| b |
10.0035 ± 0.0004 Å |
| c |
11.6371 ± 0.0004 Å |
| α |
78.764 ± 0.001° |
| β |
75.978 ± 0.001° |
| γ |
67.163 ± 0.001° |
| Cell volume |
895.44 ± 0.06 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0476 |
| Residual factor for significantly intense reflections |
0.044 |
| Weighted residual factors for significantly intense reflections |
0.1248 |
| Weighted residual factors for all reflections included in the refinement |
0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.106 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7233072.html
