Information card for entry 7241103
| Formula |
C8 H10 N2 O4 |
| Calculated formula |
C8 H10 N2 O4 |
| SMILES |
O=C(N)c1ccncc1.OC(=O)CO |
| Title of publication |
Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations |
| Authors of publication |
Alvarez-Lorenzo, Carmen; Castineiras, Alfonso; Frontera, Antonio; Garcia-Santos, Isabel; González-Pérez, Josefa Maria; Niclos-Gutierrez, Juan; Rodríguez-González, Iria; Vilchez, Esther; Zaręba, Jan Kazimierz |
| Journal of publication |
CrystEngComm |
| Year of publication |
2020 |
| a |
3.726 ± 0.0003 Å |
| b |
10.5594 ± 0.0009 Å |
| c |
10.9879 ± 0.0009 Å |
| α |
84.17 ± 0.006° |
| β |
87.921 ± 0.005° |
| γ |
85.492 ± 0.006° |
| Cell volume |
428.57 ± 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 |
0.0418 |
| Residual factor for significantly intense reflections |
0.0365 |
| Weighted residual factors for significantly intense reflections |
0.0985 |
| Weighted residual factors for all reflections included in the refinement |
0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
| 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/7241103.html
