Information card for entry 7154468

Structure parameters

• Formula: C20 H16 Cl N3
• Calculated formula: C20 H16 Cl N3
• SMILES: [Cl-].n1c([n+](c(N)c2ccccc12)c1ccccc1)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: 14.6582 ± 0.0009 Å
• b: 17.3558 ± 0.0012 Å
• c: 7.0639 ± 0.0007 Å
• α: 90°
• β: 98.146 ± 0.003°
• γ: 90°
• Cell volume: 1779 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No