Information card for entry 8102332

Structure parameters

• Formula: C19 H19 F N4 O3
• Calculated formula: C19 H19 F N4 O3
• SMILES: C(=O)(c1c(=O)c2c(cc(c(c2)F)N2CCN(CC2)CC#N)n(c1)C1CC1)O
• Title of publication: Crystal structure of 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-(cyanomethyl)-1-piperazinyl)-3-quinoline carboxylic acid , C19H19FN4O3
• Authors of publication: Liang-Cai Yu; Yong Xia; Li Huang; En-Xiang Liang; Sheng-Li Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 427
• a: 9.8059 ± 0.0006 Å
• b: 8.9449 ± 0.0005 Å
• c: 20.4301 ± 0.0013 Å
• α: 90°
• β: 92.357 ± 0.004°
• γ: 90°
• Cell volume: 1790.47 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No