Information card for entry 1508372

Structure parameters

• Formula: C14 H9 F N2 O S
• Calculated formula: C14 H9 F N2 O S
• Title of publication: Synthesis and Crystal Structure of 1-(3-Fluorophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Crystals
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 254 - 259
• a: 22.43 ± 0.004 Å
• b: 8.1478 ± 0.0016 Å
• c: 13.522 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No