Information card for entry 2239802

Structure parameters

• Chemical name: 4-Methylsulfanyl-2-phenylquinazoline
• Formula: C15 H12 N2 S
• Calculated formula: C15 H12 N2 S
• SMILES: c1(c2ccccc2)nc(c2c(cccc2)n1)SC
• Title of publication: 4-Methylsulfanyl-2-phenylquinazoline
• Authors of publication: Alshammari, Mohammed B.; Smith, Keith; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o871
• a: 10.1951 ± 0.0003 Å
• b: 7.3545 ± 0.0002 Å
• c: 16.53 ± 0.0005 Å
• α: 90°
• β: 102.86 ± 0.003°
• γ: 90°
• Cell volume: 1208.33 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes