Information card for entry 2233967

Structure parameters

• Chemical name: 6-Methyl-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• Formula: C15 H12 N2 O S
• Calculated formula: C15 H12 N2 O S
• SMILES: S=C1N(C(=O)c2cc(ccc2N1)C)c1ccccc1
• Title of publication: 6-Methyl-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o862
• a: 12.777 ± 0.0003 Å
• b: 5.1384 ± 0.0001 Å
• c: 19.0973 ± 0.0004 Å
• α: 90°
• β: 91.814 ± 0.002°
• γ: 90°
• Cell volume: 1253.17 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes