Information card for entry 2232817

Structure parameters

• Chemical name: 4-{4-[(4-Oxoquinazolin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}butyl acetate
• Formula: C17 H19 N5 O3
• Calculated formula: C17 H19 N5 O3
• SMILES: c1(=O)c2ccccc2ncn1Cc1cn(CCCCOC(=O)C)nn1
• Title of publication: 4-{4-[(4-Oxoquinazolin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}butyl acetate
• Authors of publication: Ouahrouch, Abdelaaziz; Taourirte, Moha; Lazrek, Hassan B.; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3191
• a: 10.2546 ± 0.0004 Å
• b: 8.7643 ± 0.0003 Å
• c: 37.5434 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes