Information card for entry 1567379

Structure parameters

• Chemical name: 2-{4-[(2-Oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Formula: C21 H19 N5 O3
• Calculated formula: C21 H19 N5 O3
• SMILES: O=c1n(c2ccccc2nc1c1ccccc1)Cc1n(nnc1)CC(=O)OCC
• Title of publication: Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Authors of publication: Abad, Nadeem; Missioui, Mohcine; Alsubari, Abdulsalam; Mague, Joel T.; Essassi, El Mokhtar; Ramli, Youssef
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 7
• a: 8.8585 ± 0.0003 Å
• b: 18.0405 ± 0.0005 Å
• c: 23.1961 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3707 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes