Information card for entry 2242967

Structure parameters

• Chemical name: Ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate
• Formula: C14 H14 Cl N O3
• Calculated formula: C14 H14 Cl N O3
• SMILES: n1c(OCC)cc(c2cc(Cl)ccc12)C(=O)OCC
• Title of publication: Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate
• Authors of publication: Bouzian, Younos; Karrouchi, Khalid; Anouar, El Hassane; Bouhfid, Rachid; Arshad, Suhana; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 912 - 916
• a: 14.2634 ± 0.0007 Å
• b: 16.0124 ± 0.0007 Å
• c: 13.7732 ± 0.0006 Å
• α: 90°
• β: 117.748 ± 0.002°
• γ: 90°
• Cell volume: 2783.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes