Information card for entry 2023073

Structure parameters

• Chemical name: Ethyl 2-(7-chloro-3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetate
• Formula: C13 H13 Cl N2 O3
• Calculated formula: C13 H13 Cl N2 O3
• SMILES: Clc1cc2n(c(=O)c(nc2cc1)C)CC(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 2-(7-chloro-3-methyl-2-oxo-1,2-di-hydro-quinoxalin-1-yl)acetate.
• Authors of publication: Mustaphi, Nour El Hoda; Aboutofil, Fatima Ezzahra; El Houssni, Lamyae; Saif, Eiad; Mague, Joel T.; Chkirate, Karim; Essassi, El Mokhtar
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 430 - 434
• a: 22.8042 ± 0.0011 Å
• b: 4.7826 ± 0.0002 Å
• c: 11.7421 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.63 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No