Information card for entry 2205025

Structure parameters

• Chemical name: (8E)-8-benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1H)-thione
• Formula: C21 H20 N2 S
• Calculated formula: C21 H20 N2 S
• SMILES: S=C1NC(c2ccccc2)C2=C(N1)/C(=C/c1ccccc1)CCC2
• Title of publication: (8<i>E</i>)-8-Benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1<i>H</i>)-thione
• Authors of publication: Zhang, Xiu-Ling; Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o217 - o219
• a: 10.472 ± 0.003 Å
• b: 13.526 ± 0.004 Å
• c: 14.963 ± 0.005 Å
• α: 113.44 ± 0.005°
• β: 100.681 ± 0.006°
• γ: 104.926 ± 0.006°
• Cell volume: 1777.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes