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Information card for entry 1517794
Preview
Coordinates | 1517794.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H12 F N O4 |
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Calculated formula | C12 H12 F N O4 |
SMILES | Fc1cc(NC=C(C(=O)OC)C(=O)OC)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 | 7.1117 ± 0.0003 Å |
b | 7.1194 ± 0.0004 Å |
c | 12.015 ± 0.0007 Å |
α | 74.345 ± 0.005° |
β | 85.823 ± 0.004° |
γ | 79.083 ± 0.004° |
Cell volume | 575.01 ± 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 | 0.0388 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0953 |
Weighted residual factors for all reflections included in the refinement | 0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1517794.cif |
127172 | 2014-11-12 | cif/ Updating files of 1517792, 1517793, 1517794 Original log message: Adding full bibliography for 1517792--1517794.cif. |
1517794.cif |
124007 | 2014-09-19 | cif/ Adding structures of 1517794 via cif-deposit CGI script. |
1517794.cif |
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Users of the data should acknowledge the original authors of the
structural data.