Information card for entry 2243353

Structure parameters

• Chemical name: Hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
• Formula: C22 H31 N O3
• Calculated formula: C22 H31 N O3
• SMILES: O=c1n(c2c(cccc2)c(c1)C(=O)OCCCCCC)CCCCCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
• Authors of publication: Bouzian, Younos; Kansiz, Sevgi; Mahi, Lhassane; Ahabchane, Noureddine Hamou; Mague, Joel T.; Dege, Necmi; Karrouchi, Khalid; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 642 - 645
• a: 17.6928 ± 0.0007 Å
• b: 13.2512 ± 0.0005 Å
• c: 8.5916 ± 0.0003 Å
• α: 90°
• β: 90.184 ± 0.002°
• γ: 90°
• Cell volume: 2014.3 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes