Information card for entry 2235685

Structure parameters

• Chemical name: 2-{[2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8- yl]oxy}acetonitrile
• Formula: C18 H15 N3 O2
• Calculated formula: C18 H15 N3 O2
• SMILES: N#CCOc1cccc2c1nc(C)n(c2=O)c1ccccc1C
• Title of publication: 2-{[2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl]oxy}acetonitrile
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Omar, Mohamed A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2105 - o2106
• a: 15.4721 ± 0.0003 Å
• b: 6.7775 ± 0.0001 Å
• c: 15.0124 ± 0.0004 Å
• α: 90°
• β: 109.143 ± 0.003°
• γ: 90°
• Cell volume: 1487.18 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes