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Information card for entry 1517792
Preview
| Coordinates | 1517792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 F N O4 |
|---|---|
| Calculated formula | C14 H16 F N O4 |
| SMILES | Fc1cccc(NC=C(C(=O)OCC)C(=O)OCC)c1 |
| 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 | 8.7649 ± 0.0005 Å |
| b | 8.7954 ± 0.0007 Å |
| c | 9.0065 ± 0.0014 Å |
| α | 90.566 ± 0.009° |
| β | 95.61 ± 0.008° |
| γ | 100.043 ± 0.006° |
| Cell volume | 680.15 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517792.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517792.cif |
| 127172 | 2014-11-12 | cif/ Updating files of 1517792, 1517793, 1517794 Original log message: Adding full bibliography for 1517792--1517794.cif. |
1517792.cif |
| 124005 | 2014-09-19 | cif/ Adding structures of 1517792 via cif-deposit CGI script. |
1517792.cif |
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Users of the data should acknowledge the original authors of the
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