Information card for entry 2242760

Structure parameters

• Chemical name: 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
• Formula: C16 H19 N5 O
• Calculated formula: C16 H19 N5 O
• SMILES: O=c1n(c2ccccc2nc1C)Cc1nnn(c1)CCCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
• 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: 12
• Pages of publication: 1815 - 1820
• a: 5.3265 ± 0.0002 Å
• b: 9.9946 ± 0.0004 Å
• c: 14.5414 ± 0.0005 Å
• α: 103.054 ± 0.002°
• β: 100.039 ± 0.002°
• γ: 93.108 ± 0.002°
• Cell volume: 739.03 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes