Information card for entry 7156537

Structure parameters

• Formula: C53 H45 Cl6 N5 O2 P2 Pd
• Calculated formula: C53 H45 Cl6 N5 O2 P2 Pd
• 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: 12.2631 ± 0.0004 Å
• b: 13.767 ± 0.0004 Å
• c: 19.0767 ± 0.0006 Å
• α: 71.606 ± 0.002°
• β: 87.408 ± 0.003°
• γ: 63.944 ± 0.001°
• Cell volume: 2728.97 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No