Information card for entry 7157691

Structure parameters

• Formula: C20 H13 F N2
• Calculated formula: C20 H13 F N2
• SMILES: Fc1ccc(c2nc(nc3c2cccc3)c2ccccc2)cc1
• Title of publication: TMSOTf-catalyzed synthesis of substituted quinazolines using hexamethyldisilazane as a nitrogen source under neat and microwave irradiation conditions.
• Authors of publication: Chan, Chieh-Kai; Lai, Chien-Yu; Wang, Cheng-Chung
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 36
• Pages of publication: 7201 - 7212
• a: 6.0455 ± 0.0005 Å
• b: 11.0023 ± 0.001 Å
• c: 11.7294 ± 0.001 Å
• α: 112.103 ± 0.004°
• β: 96.044 ± 0.004°
• γ: 93.256 ± 0.004°
• Cell volume: 714.87 ± 0.11 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0783
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No