Information card for entry 7157689

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: O(c1ccc(c2nc(c3ccccc3n2)c2ccccc2)cc1)C
• 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: 14.6384 ± 0.0003 Å
• b: 6.909 ± 0.0001 Å
• c: 30.7229 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.21 ± 0.11 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No