Information card for entry 7228668
| Formula |
C13 H10 Cl N O2 |
| Calculated formula |
C13 H10 Cl N O2 |
| SMILES |
Clc1ccc(c(c1)Nc1ccccc1)C(=O)O |
| Title of publication |
sp2CH…Cl Hydrogen Bond in the Conformational Polymorphism of 4-Chloro-phenylanthranilic acid |
| Authors of publication |
Liu, Meng; Yin, Chuming; Chen, Peng; Zhang, Mingtao; Parkin, Sean R.; Zhou, Panpan; Li, Tonglei; Yu, Faquan; Long, Sihui |
| Journal of publication |
CrystEngComm |
| Year of publication |
2017 |
| a |
9.9015 ± 0.0002 Å |
| b |
10.7701 ± 0.0002 Å |
| c |
11.3935 ± 0.0002 Å |
| α |
90.2523 ± 0.0008° |
| β |
103.899 ± 0.0008° |
| γ |
102.716 ± 0.0008° |
| Cell volume |
1148.4 ± 0.04 Å3 |
| Cell temperature |
90 ± 0.2 K |
| Ambient diffraction temperature |
90 ± 0.2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0668 |
| Residual factor for significantly intense reflections |
0.0402 |
| Weighted residual factors for significantly intense reflections |
0.1015 |
| Weighted residual factors for all reflections included in the refinement |
0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7228668.html
