Information card for entry 1549342

Structure parameters

• Chemical name: 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
• Formula: C16 H19 N5 O
• Calculated formula: C16 H19 N5 O
• SMILES: O=c1n(Cc2n(nnc2)CCCC)c2c(nc1C)cccc2
• Title of publication: 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
• Authors of publication: Abad, Nadeem; Ramli, Youssef; Sebbar, Nada Kheira; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180482
• a: 15.8299 ± 0.0008 Å
• b: 10.627 ± 0.0004 Å
• c: 9.2041 ± 0.0003 Å
• α: 90°
• β: 98.084 ± 0.004°
• γ: 90°
• Cell volume: 1532.97 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes