Information card for entry 4028665

Structure parameters

• Chemical name: 4-(5-nitro-1H-indol-3-yl)-2,3-diphenyl-3,4-dihydroquinazoline
• Formula: C30 H22 Cl6 N4 O2
• Calculated formula: C30 H22 Cl6 N4 O2
• SMILES: C1(=Nc2c(C(c3c4cc(ccc4[nH]c3)N(=O)=O)N1c1ccccc1)cccc2)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 11.7756 ± 0.0007 Å
• b: 14.3426 ± 0.0008 Å
• c: 18.5462 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3132.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No