Information card for entry 4028664

Structure parameters

• Chemical name: 2,3-diphenyl-4-(phenylethynyl)-3,4-dihydroquinazoline.
• Formula: C28 H20 N2
• Calculated formula: C28 H20 N2
• SMILES: N1=C(N(C(c2ccccc12)C#Cc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Copper-Catalyzed Activation of α-Amino Peroxy and Hydroxy Intermediates to Iminium Ion Precursor: An Access to C4-Substituted 3,4-Dihydroquinazolines via Oxidative Cross Coupling Strategy
• Authors of publication: R. Arun Kumar; G. Saidulu; Balasubramanian Sridhar; Shiuh Tzung Liu; K. Rajender Reddy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10240 - 10250
• a: 10.0155 ± 0.0009 Å
• b: 12.2702 ± 0.0011 Å
• c: 17.6705 ± 0.0015 Å
• α: 90°
• β: 98.496 ± 0°
• γ: 90°
• Cell volume: 2147.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No