Information card for entry 1517794

Structure parameters

• Formula: C12 H12 F N O4
• 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 ų
• 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