Information card for entry 1517792

Structure parameters

• 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 ų
• 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