Information card for entry 7155754

Structure parameters

• Formula: C16 H11 Cl2 N O4
• Calculated formula: C16 H11 Cl2 N O4
• SMILES: c1(cccc(c1C1=Nc2cc(c(cc2C(=O)O1)OC)OC)Cl)Cl
• Title of publication: Pd-catalyzed regioselective C-H halogenation of quinazolinones and benzoxazinones
• Authors of publication: Dabiri, Minoo; Farajinia Lehi, Noushin; Kazemi Movahed, Siyavash; Khavasi, Hamid Reza
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.079 ± 0.002 Å
• b: 8.088 ± 0.003 Å
• c: 12.7 ± 0.004 Å
• α: 87.8 ± 0.02°
• β: 83.42 ± 0.02°
• γ: 71.65 ± 0.02°
• Cell volume: 782.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No