Information card for entry 2239226

Structure parameters

• Chemical name: 2-Ethyl-3-[(<i>R</i>)-2-phenylbutanamido]quinazolin-4(3<i>H</i>)-one monohydrate
• Formula: C20 H23 N3 O3
• Calculated formula: C20 H23 N3 O3
• SMILES: c1(=O)c2c(cccc2)nc(CC)n1NC(=O)C(c1ccccc1)CC.O
• Title of publication: 2-Ethyl-3-[(<i>R</i>)-2-phenylbutanamido]quinazolin-4(3<i>H</i>)-one monohydrate
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Jones, D. Heulyn; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o467
• a: 14.5354 ± 0.0002 Å
• b: 7.3529 ± 0.0001 Å
• c: 18.1945 ± 0.0003 Å
• α: 90°
• β: 98.591 ± 0.001°
• γ: 90°
• Cell volume: 1922.76 ± 0.05 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: 0.0448
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes