Information card for entry 7157430

Structure parameters

• Formula: C28 H19 N3
• Calculated formula: C28 H19 N3
• SMILES: c1(c2ccccc2)c(c2ccccc2)c2ccccc2n1c1c2c(cccc2)ncn1
• 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: 9.9378 ± 0.0003 Å
• b: 11.6946 ± 0.0004 Å
• c: 18.4106 ± 0.0007 Å
• α: 90°
• β: 97.113 ± 0.001°
• γ: 90°
• Cell volume: 2123.19 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No