Information card for entry 2233809

Structure parameters

• Chemical name: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl thiophene-2-carboxylate
• Formula: C21 H16 N2 O3 S
• Calculated formula: C21 H16 N2 O3 S
• SMILES: O=C(c1cccs1)Oc1cccc2c1nc(C)n(c2=O)c1ccccc1C
• Title of publication: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl thiophene-2-carboxylate
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o756 - o757
• a: 5.8031 ± 0.0001 Å
• b: 13.4281 ± 0.0002 Å
• c: 22.4853 ± 0.0004 Å
• α: 90°
• β: 93.115 ± 0.002°
• γ: 90°
• Cell volume: 1749.57 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes