Information card for entry 2243080

Structure parameters

• Chemical name: 2-Chloroethyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
• Formula: C15 H12 Cl N O3
• Calculated formula: C15 H12 Cl N O3
• SMILES: ClCCOC(=O)c1c2ccccc2n(c(=O)c1)CC#C
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-chloroethyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
• Authors of publication: Hayani, Sonia; Filali Baba, Yassir; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Sebbar, Nada Kheira; Kandri Rodi, Youssef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1411 - 1417
• a: 7.1809 ± 0.0002 Å
• b: 21.4466 ± 0.0005 Å
• c: 8.9173 ± 0.0002 Å
• α: 90°
• β: 92.784 ± 0.002°
• γ: 90°
• Cell volume: 1371.7 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes