Information card for entry 7157429

Structure parameters

• Formula: C29 H21 N3 O
• Calculated formula: C29 H21 N3 O
• SMILES: C1(=C(c2c3c(N1c1ccc(cc1)OC)ncnc3ccc2)c1ccccc1)c1ccccc1
• Title of publication: Catalyst and solvent switched divergent C−H functionalization: oxidative annulation of N-aryl substituted quinazolin-4-amine with alkynes
• Authors of publication: Meesa, Siddi Ramulu; Naikawadi, Praveen Kumar; Gugulothu, Kishan; Kota, Shiva Kumar
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• a: 9.707 ± 0.009 Å
• b: 11.145 ± 0.01 Å
• c: 21.59 ± 0.016 Å
• α: 93.42 ± 0.02°
• β: 100.93 ± 0.02°
• γ: 100.11 ± 0.02°
• Cell volume: 2247 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No