Information card for entry 1553868

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: COc1ccc2c(c1)nc1C(CCn1c2=O)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: 6.0777 ± 0.0007 Å
• b: 22.245 ± 0.003 Å
• c: 11.8606 ± 0.0015 Å
• α: 90°
• β: 96.163 ± 0.002°
• γ: 90°
• Cell volume: 1594.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No