Information card for entry 2241308

Structure parameters

• Chemical name: Ethyl 2,4-dichloroquinoline-3-carboxylate
• Formula: C12 H9 Cl2 N O2
• Calculated formula: C12 H9 Cl2 N O2
• SMILES: Clc1nc2ccccc2c(Cl)c1C(=O)OCC
• Title of publication: Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate
• Authors of publication: Cabrera, Alberto; Miranda, Luis D.; Reyes, Héctor; Aguirre, Gerardo; Chávez, Daniel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o939
• a: 8.586 ± 0.0004 Å
• b: 19.9082 ± 0.0011 Å
• c: 7.1304 ± 0.0004 Å
• α: 90°
• β: 100.262 ± 0.001°
• γ: 90°
• Cell volume: 1199.32 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes