Information card for entry 2244058

Structure parameters

• Chemical name: Methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
• Formula: C12 H10 Cl N O3
• Calculated formula: C12 H10 Cl N O3
• SMILES: Clc1ccc2n(c(=O)cc(c2c1)C(=O)OC)C
• Title of publication: Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
• Authors of publication: Filali Baba, Yassir; Hayani, Sonia; Dalbouha, Samira; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 8.3515 ± 0.0003 Å
• b: 16.6672 ± 0.0006 Å
• c: 7.9705 ± 0.0003 Å
• α: 90°
• β: 107.191 ± 0.002°
• γ: 90°
• Cell volume: 1059.9 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes