Information card for entry 2234942

Structure parameters

• Chemical name: 3-(Prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• Formula: C11 H10 N2 O S
• Calculated formula: C11 H10 N2 O S
• SMILES: S=C1Nc2c(C(=O)N1CC=C)cccc2
• Title of publication: 3-(Prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• Authors of publication: Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1810
• a: 8.9823 ± 0.0003 Å
• b: 13.7271 ± 0.0003 Å
• c: 8.3137 ± 0.0002 Å
• α: 90°
• β: 92.882 ± 0.003°
• γ: 90°
• Cell volume: 1023.79 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes