Information card for entry 7154467

Structure parameters

• Formula: C21 H17 N3 O
• Calculated formula: C21 H17 N3 O
• SMILES: N1=C(N(C(=N)c2ccccc12)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Synthesis of 4(3H)quinazolinimines by reaction of (E)-N-(aryl)-acetimidoyl or -benzimidoyl chloride with amines.
• Authors of publication: Quintero, Celso; Valderrama, Mauricio; Becerra, Alexandra; Daniliuc, Constantin G.; Rojas, Rene S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6183 - 6193
• a: 12.9137 ± 0.0005 Å
• b: 14.1902 ± 0.0004 Å
• c: 14.606 ± 0.0006 Å
• α: 107.781 ± 0.002°
• β: 90.352 ± 0.002°
• γ: 98.594 ± 0.002°
• Cell volume: 2516.23 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No