Information card for entry 7151210

Structure parameters

• Formula: C23 H20 N2 O5
• Calculated formula: C23 H20 N2 O5
• SMILES: O=C(OC)C1(C(=NC(C=Cc2ccccc2)=Nc2c1cccc2)C)C(=O)C(=O)OC
• Title of publication: 1,3-Dipolar character of 2-vinyl quinazoline 3-oxides; first and second generation cycloaddition products.
• Authors of publication: Heaney, Frances; Lawless, Elaine; Mahon, Mary; McArdle, Patrick; Cunningham, Desmond
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2408 - 2416
• a: 7.5822 ± 0.0015 Å
• b: 10.3689 ± 0.0013 Å
• c: 13.0588 ± 0.0009 Å
• α: 90.275 ± 0.009°
• β: 101.461 ± 0.011°
• γ: 100.074 ± 0.013°
• Cell volume: 989.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No