Information card for entry 4516694

Structure parameters

• Formula: C24 H25 N3 O2
• Calculated formula: C24 H25 N3 O2
• Title of publication: Cu/Pd-Catalyzed Synthesis of Fully Decorated Polycyclic Triazoles: Introducing C‒H Functionalization to Multicomponent Multicatalytic Reactions ((MC)2R)
• Authors of publication: Qureshi, Zafar; Kim, Jung Yun; Bruun, Theodora; Lam, Heather; Lautens, Mark
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4946
• a: 5.1839 ± 0.0002 Å
• b: 17.316 ± 0.0005 Å
• c: 23.0197 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.35 ± 0.12 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No