Information card for entry 7101607

Structure parameters

• Formula: C24 H24 Cl2 N2 O5
• Calculated formula: C24 H24 Cl2 N2 O5
• SMILES: C1(C(=O)N(C)C(=O)N(C)C1=O)(Cc1cc(c(cc1)OC)OC)CC(=C)c1cc(c(cc1)Cl)Cl
• 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: 16.6087 ± 0.0002 Å
• b: 8.6239 ± 0.0001 Å
• c: 19.4116 ± 0.0002 Å
• α: 90°
• β: 123.823 ± 0.001°
• γ: 90°
• Cell volume: 2309.81 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No