Information card for entry 2239978

Structure parameters

• Chemical name: 2-[4-(Methylsulfanyl)quinazolin-2-yl]-1-phenylethanol
• Formula: C17 H16 N2 O S
• Calculated formula: C17 H16 N2 O S
• SMILES: c1(c2ccccc2nc(CC(c2ccccc2)O)n1)SC
• Title of publication: Crystal structure of 2-[4-(methylsulfanyl)quinazolin-2-yl]-1-phenylethanol
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1101
• a: 15.6142 ± 0.0003 Å
• b: 5.6142 ± 0.0001 Å
• c: 17.2355 ± 0.0003 Å
• α: 90°
• β: 101.138 ± 0.002°
• γ: 90°
• Cell volume: 1482.43 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes