Information card for entry 1553869

Structure parameters

• Formula: C20 H22 N2 O
• Calculated formula: C20 H22 N2 O
• SMILES: c12ccccc1c1c(cc2)c(=O)n2CCC(c2n1)CC(C)(C)C
• Title of publication: Metal-free sequential decarbonylative annulation of N-cyanamides for the construction of 2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ones
• Authors of publication: Liu, Xueke; Qian, Ping; Wang, Yi; Pan, Yi
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2370
• a: 21.107 ± 0.003 Å
• b: 7.3437 ± 0.0011 Å
• c: 21.914 ± 0.003 Å
• α: 90°
• β: 101.993 ± 0.005°
• γ: 90°
• Cell volume: 3322.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No