Information card for entry 1517793
| Formula |
C12 H12 F N O2 |
| Calculated formula |
C12 H12 F N O2 |
| SMILES |
Fc1cc(NC=C(C(=O)C)C(=O)C)ccc1 |
| Title of publication |
Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs. |
| Authors of publication |
Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana |
| Journal of publication |
The journal of physical chemistry. A |
| Year of publication |
2014 |
| Journal volume |
118 |
| Journal issue |
40 |
| Pages of publication |
9540 - 9551 |
| a |
6.1162 ± 0.0003 Å |
| b |
9.6371 ± 0.0005 Å |
| c |
10.2412 ± 0.0005 Å |
| α |
108.298 ± 0.004° |
| β |
98.083 ± 0.004° |
| γ |
100.432 ± 0.004° |
| Cell volume |
550.9 ± 0.05 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.0505 |
| Residual factor for significantly intense reflections |
0.0413 |
| Weighted residual factors for significantly intense reflections |
0.1099 |
| Weighted residual factors for all reflections included in the refinement |
0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.044 |
| 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/1517793.html
