Information card for entry 7101606

Structure parameters

• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• Title of publication: Sequential One-Pot Bimetallic Ir(III) / Pd(0) Catalysed Mono- / Bis-Alkylation and Spirocyclisation Processes of 1,3-Dimethylbarbituric Acid and Allenes
• Authors of publication: R.E.Grigg; V.Sridharana; A.M.Derrick; A.Keep; C.Kilner; Christian Lofberg
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 48
• a: 15.0482 ± 0.0016 Å
• b: 16.1047 ± 0.0016 Å
• c: 32.609 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7902.7 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No