Information card for entry 1550459

Structure parameters

• Chemical name: Ethyl 4-chloro-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C12 H14 Cl N O3
• Calculated formula: C12 H14 Cl N O3
• SMILES: Clc1c(c(=O)[nH]c2c1CCCC2)C(=O)OCC
• Title of publication: Ethyl 4-chloro-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Rodriguez-Vega, Gibran; Aguirre, Gerardo; Chávez, Daniel
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190016
• a: 5.7323 ± 0.0003 Å
• b: 9.2537 ± 0.0005 Å
• c: 21.6899 ± 0.0012 Å
• α: 90°
• β: 91.168 ± 0.005°
• γ: 90°
• Cell volume: 1150.3 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0515
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes