Information card for entry 7151047

Structure parameters

• Formula: C17 H11 Cl3 N2 O3
• Calculated formula: C17 H11 Cl3 N2 O3
• SMILES: n12c(nc3ccccc3c1=O)C(=O)c1c(C2O)cccc1.C(Cl)(Cl)Cl
• Title of publication: Radical reactions with 3H-quinazolin-4-ones: synthesis of deoxyvasicinone, mackinazolinone, luotonin A, rutaecarpine and tryptanthrin.
• Authors of publication: Bowman, W. Russell; Elsegood, Mark R. J.; Stein, Tobias; Weaver, George W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 103 - 113
• a: 6.6511 ± 0.0003 Å
• b: 8.6274 ± 0.0003 Å
• c: 14.5395 ± 0.0007 Å
• α: 90.123 ± 0.002°
• β: 94.525 ± 0.003°
• γ: 99.594 ± 0.003°
• Cell volume: 819.97 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No