Information card for entry 4036521
| Formula |
C16 H10 N4 O2 |
| Calculated formula |
C16 H10 N4 O2 |
| SMILES |
O=N(=O)c1c(c2n(ncc2C#N)c2ccccc2)cccc1 |
| Title of publication |
Synthesis and Rotational Isomerism of 1-Substituted Methyl (S)-[5-(2-Nitrophenyl)-1H-pyrazole-4-carbonyl]alaninates. |
| Authors of publication |
Šenica, Luka; Stopar, Karmen; Friedrich, Miha; Grošelj, Uroš; Plavec, Janez; Počkaj, Marta; Podlipnik, Črtomir; Štefane, Bogdan; Svete, Jurij |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2016 |
| Journal volume |
81 |
| Journal issue |
1 |
| Pages of publication |
146 - 161 |
| a |
7.9251 ± 0.0004 Å |
| b |
8.593 ± 0.0005 Å |
| c |
11.6468 ± 0.0007 Å |
| α |
69.962 ± 0.005° |
| β |
74.221 ± 0.005° |
| γ |
85.653 ± 0.004° |
| Cell volume |
716.93 ± 0.08 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.0853 |
| Residual factor for significantly intense reflections |
0.0652 |
| Weighted residual factors for significantly intense reflections |
0.1859 |
| Weighted residual factors for all reflections included in the refinement |
0.201 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.081 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/4036521.html
