Information card for entry 7158497

Structure parameters

• Formula: C19 H19 N3 O2
• Calculated formula: C19 H19 N3 O2
• SMILES: O=C(c1ccccc1)CCn1ncc(n1)c1ccc(OCC)cc1
• Title of publication: Copper-catalyzed three-component <i>N</i>-alkylation of quinazolinones and azoles.
• Authors of publication: Wang, Chunlian; Ji, Xiaochen; Deng, Guo-Jun; Huang, Huawen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 1200 - 1204
• a: 8.5358 ± 0.0004 Å
• b: 9.3335 ± 0.0003 Å
• c: 20.6119 ± 0.0009 Å
• α: 95.328 ± 0.003°
• β: 91.723 ± 0.004°
• γ: 90.573 ± 0.003°
• Cell volume: 1634.16 ± 0.12 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0629
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No