Information card for entry 2231086

Structure parameters

• Chemical name: 4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol- 1-yl)butan-1-ol hemihydrate
• Formula: C21 H22 N5 O2.5
• Calculated formula: C21 H22 N5 O2.5
• Title of publication: 4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol-1-yl)butan-1-ol hemihydrate
• Authors of publication: Ouahrouch, Abdelaaziz; Lazrek, Hassan B.; Taourirte, Moha; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2029 - o2030
• a: 11.359 ± 0.004 Å
• b: 7.694 ± 0.003 Å
• c: 22.817 ± 0.007 Å
• α: 90°
• β: 101.111 ± 0.016°
• γ: 90°
• Cell volume: 1956.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes