Information card for entry 1517793

Structure parameters

• 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 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: 0.0505
• 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