Information card for entry 2238230

Structure parameters

• Chemical name: 3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one
• Formula: C12 H11 Cl3 N2 O2
• Calculated formula: C12 H11 Cl3 N2 O2
• SMILES: O=c1n(c(nc2c1cccc2)CC(C(Cl)(Cl)Cl)O)C
• Title of publication: 3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Utayeva, Fotima Rabbimovna; Okmanov, Rasul Yangiberdievich; Mukarramov, Nuridin Isomidinovich; Shakhidoyatov, Khusnutdin Muhitovich; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1094
• a: 9.344 ± 0.0019 Å
• b: 11.352 ± 0.002 Å
• c: 25.719 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.1 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes