Information card for entry 2243879

Structure parameters

• Chemical name: Benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
• Formula: C20 H15 N O3
• Calculated formula: C20 H15 N O3
• SMILES: O=c1n(c2ccccc2c(c1)C(=O)OCc1ccccc1)CC#C
• Title of publication: Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
• Authors of publication: Bouzian, Younos; Chkirate, Karim; Mague, Joel T.; Al-Ostoot, Fares Hezam; Hammou Ahabchane, Noureddine; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 824 - 828
• a: 8.2284 ± 0.0003 Å
• b: 13.7693 ± 0.0004 Å
• c: 13.923 ± 0.0004 Å
• α: 90°
• β: 96.155 ± 0.001°
• γ: 90°
• Cell volume: 1568.37 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes