Information card for entry 2239837

Structure parameters

• Chemical name: Ethyl 2-chloro-6-methylquinoline-3-carboxylate
• Formula: C13 H12 Cl N O2
• Calculated formula: C13 H12 Cl N O2
• SMILES: C(=O)(OCC)c1c(Cl)nc2c(c1)cc(C)cc2
• Title of publication: Crystal structure of ethyl 2-chloro-6-methylquinoline-3-carboxylate
• Authors of publication: Hayour, Hasna; Bouraiou, Abdelmalek; Bouacida, Sofiane; Benzerka, Saida; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o941
• a: 6.0391 ± 0.0005 Å
• b: 7.2986 ± 0.0006 Å
• c: 13.4323 ± 0.0012 Å
• α: 98.238 ± 0.006°
• β: 90.123 ± 0.005°
• γ: 96.429 ± 0.006°
• Cell volume: 582.16 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes