Information card for entry 2239887

Structure parameters

• Chemical name: 2-Ethylquinazoline-4(3<i>H</i>)-thione
• Formula: C10 H10 N2 S
• Calculated formula: C10 H10 N2 S
• SMILES: c1(CC)[nH]c(=S)c2c(cccc2)n1
• Title of publication: Crystal structure of 2-ethylquinazoline-4(3<i>H</i>)-thione
• 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: 9
• Pages of publication: o953
• a: 5.8231 ± 0.0003 Å
• b: 14.3214 ± 0.0006 Å
• c: 21.7365 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.71 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes