Information card for entry 7156538

Structure parameters

• Formula: C17 H15 N5 O
• Calculated formula: C17 H15 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: 8.7446 ± 0.0004 Å
• b: 11.529 ± 0.0007 Å
• c: 15.2091 ± 0.0008 Å
• α: 90°
• β: 105.14 ± 0.003°
• γ: 90°
• Cell volume: 1480.11 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No