Information card for entry 7151211

Structure parameters

• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O=C(OC)c1cn(c2c1cccc2)C(=O)/C=C/c1ccccc1
• 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: 7.443 ± 0.001 Å
• b: 10.892 ± 0.002 Å
• c: 19.212 ± 0.003 Å
• α: 82.95 ± 0.02°
• β: 81.14 ± 0.02°
• γ: 88.01 ± 0.02°
• Cell volume: 1527.1 ± 0.4 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: 0.0947
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No