Information card for entry 2242693

Structure parameters

• Chemical name: Ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Formula: C16 H17 N5 O3
• Calculated formula: C16 H17 N5 O3
• SMILES: O=c1n(c2ccccc2nc1C)Cc1nnn(c1)CC(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
• Authors of publication: Abad, Nadeem; Ramli, Youssef; Hökelek, Tuncer; Sebbar, Nada Kheira; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1648 - 1652
• a: 7.2061 ± 0.0015 Å
• b: 10.237 ± 0.002 Å
• c: 10.694 ± 0.002 Å
• α: 95.356 ± 0.003°
• β: 92.867 ± 0.003°
• γ: 100.291 ± 0.003°
• Cell volume: 771 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes