Information card for entry 7160191

Structure parameters

• Chemical name: 'rac-(R)-4-hydroxy-4-methyl-3-phenyl-3,4-dihydroquinazoline-2(1H)-thione, dmso solvate'
• Formula: C17 H20 N2 O2 S2
• Calculated formula: C17 H20 N2 O2 S2
• Title of publication: Solvent-free and Catalyst-free Reaction of o-Amino Benzophenone with Aryl Isothiocyanates: Expedient Access to Congested 4-Phenyl-4-Hydroxyquinazolin-2-thione Derivatives
• Authors of publication: Nguyen, Le Anh; Nguyen, Thi Thu Tram; Ngo, Quoc Anh; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 12.4378 ± 0.0007 Å
• b: 7.5087 ± 0.0005 Å
• c: 19.5257 ± 0.0011 Å
• α: 90°
• β: 96.794 ± 0.005°
• γ: 90°
• Cell volume: 1810.73 ± 0.19 ų
• Cell temperature: 292.46 ± 0.15 K
• Ambient diffraction temperature: 292.46 ± 0.15 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: 0.0533
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0824
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No