Information card for entry 7156540

Structure parameters

• Formula: C15 H10 F N5 O
• Calculated formula: C15 H10 F N5 O
• Title of publication: Palladium catalyzed carbonylative annulation of the C(sp²)-H bond of N,1-diaryl-1H-tetrazol-5-amines and N,4-diaryl-4H-triazol-3-amines to quinazolinones.
• Authors of publication: Chandrasekhar, Attoor; Ramkumar, Venkatachalam; Sankararaman, Sethuraman
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 8629 - 8638
• a: 6.7614 ± 0.0003 Å
• b: 8.5686 ± 0.0004 Å
• c: 11.9894 ± 0.0004 Å
• α: 77.8244 ± 0.0014°
• β: 77.638 ± 0.002°
• γ: 85.281 ± 0.002°
• Cell volume: 662.75 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No