Information card for entry 1508366

Structure parameters

• Formula: C15 H12 N2 O2 S
• Calculated formula: C15 H12 N2 O2 S
• SMILES: S=C1Nc2c(C(=O)N1c1ccc(OC)cc1)cccc2
• Title of publication: Synthesis and Crystal Structure of 3-(4-Methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
• Authors of publication: Saeed, Aamer; ul Mahmood, Shams; Ishida, H.
• Journal of publication: Crystals
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 171 - 177
• a: 9.9349 ± 0.0008 Å
• b: 6.3377 ± 0.0005 Å
• c: 10.5783 ± 0.001 Å
• α: 90°
• β: 97.752 ± 0.003°
• γ: 90°
• Cell volume: 659.97 ± 0.1 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No