Information card for entry 7154469

Structure parameters

• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: N1=C(N2C(=NCC2)c2c1cccc2)c1ccccc1.O
• 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: 8.9276 ± 0.0002 Å
• b: 9.0785 ± 0.0002 Å
• c: 16.8687 ± 0.0003 Å
• α: 90°
• β: 96.058 ± 0.002°
• γ: 90°
• Cell volume: 1359.56 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No