Information card for entry 7231523
| Formula |
C13 H14 N2 O3 |
| Calculated formula |
C13 H10 N2 O3 |
| Title of publication |
Zwitterion formation and subsequent carboxylate‒pyridinium NH synthon generation through isomerization of 2-anilinonicotinic acid |
| Authors of publication |
Yue, Pengyun; Dong, Caiqiao; Zhang, Mingtao; Xu, Danrui; Parkin, Sean; Li, Tonglei; Li, Conggang; Yu, Faquan; Long, Sihui |
| Journal of publication |
CrystEngComm |
| Year of publication |
2018 |
| Journal volume |
20 |
| Journal issue |
40 |
| Pages of publication |
6126 |
| a |
11.526 ± 0.0002 Å |
| b |
7.222 ± 0.0002 Å |
| c |
26.949 ± 0.0007 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
2243.26 ± 0.09 Å3 |
| Cell temperature |
90 ± 0.2 K |
| Ambient diffraction temperature |
90 ± 0.2 K |
| Number of distinct elements |
4 |
| Space group number |
61 |
| Hermann-Mauguin space group symbol |
P b c a |
| Hall space group symbol |
-P 2ac 2ab |
| Residual factor for all reflections |
0.0669 |
| Residual factor for significantly intense reflections |
0.0384 |
| Weighted residual factors for significantly intense reflections |
0.1002 |
| Weighted residual factors for all reflections included in the refinement |
0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.079 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7231523.html
