Information card for entry 4066166

Structure parameters

• Formula: C22 H30 Br N O5
• Calculated formula: C22 H30 Br N O5
• SMILES: Brc1ccc([C@H](NC(=O)OC(C)(C)C)[C@]2(CCCC2=O)C(=O)OC(C)(C)C)cc1
• Title of publication: Catalytic Enantioselective Addition of Cyclic β-Keto Esters with Activated Olefins and N-Boc Imines Using ChiralC2-Symmetric Cationic Pd2+N-Heterocyclic Carbene (NHC) Diaqua Complexes
• Authors of publication: Liu, Zhen; Shi, Min
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2831
• a: 9.9053 ± 0.0017 Å
• b: 11.2911 ± 0.0018 Å
• c: 11.0981 ± 0.0019 Å
• α: 90°
• β: 109.586 ± 0.003°
• γ: 90°
• Cell volume: 1169.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No