Information card for entry 7153903

Structure parameters

• Formula: C18 H21 N3 O2
• Calculated formula: C18 H21 N3 O2
• SMILES: Cc1ccc(Cn2c(NC(C)(C)C)nc3c(c2=O)cccc3)o1
• Title of publication: One-pot synthesis of 2-amino-4(3H)-quinazolinones via ring-opening of isatoic anhydride and palladium-catalyzed oxidative isocyanide-insertion.
• Authors of publication: Ji, Fei; Lv, Mei-Fang; Yi, Wen-Bin; Cai, Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5766 - 5772
• a: 12.3807 ± 0.001 Å
• b: 10.2922 ± 0.0008 Å
• c: 13.3591 ± 0.001 Å
• α: 90°
• β: 102.839 ± 0.001°
• γ: 90°
• Cell volume: 1659.7 ± 0.2 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: 0.0546
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No