Information card for entry 2022857

Structure parameters

• Chemical name: Methyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate
• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• Title of publication: Crystal structure, Hirshfeld surface analysis, inter-action energy and energy framework calculations, as well as density functional theory (DFT) com-putation, of methyl 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.
• Authors of publication: El-Mrabet, Ayoub; Haoudi, Amal; Dalbouha, Samira; Skalli, Mohamed Khalid; Hökelek, Tuncer; Capet, Frederic; Kandri Rodi, Youssef; Mazzah, Ahmed; Sebbar, Nada Kheira
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 10
• Pages of publication: 883 - 889
• a: 4.7033 ± 0.0002 Å
• b: 11.1113 ± 0.0006 Å
• c: 11.3876 ± 0.0005 Å
• α: 81.759 ± 0.002°
• β: 83.356 ± 0.002°
• γ: 85.564 ± 0.002°
• Cell volume: 583.89 ± 0.05 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes