Information card for entry 7107928

Structure parameters

• Formula: C35 H35 Br Cl2 N O2 P Pd
• Calculated formula: C35 H35 Br Cl2 N O2 P Pd
• SMILES: [Pd]1([NH2]CCc2c(c3c1cccc3)cc(c(c2)OC)OC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br.C(Cl)Cl
• Title of publication: Insertion of benzyne into the Pd-C bond. Synthesis of unnatural amino acid derivatives by sequential insertion of benzyne and CO: 2,2'-functionalized biaryls containing alkylamino and carboxymethyl substituents. Isolation of stable carbopalladated-benzyne intermediates
• Authors of publication: Jose-Antonio Garcia-Lopez; Maria-Jose Oliva-Madrid; Isabel Saura-lamas; Delia Bautista; Jose Vicente
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6744
• a: 8.8675 ± 0.0007 Å
• b: 13.5117 ± 0.0011 Å
• c: 15.0521 ± 0.0012 Å
• α: 68.116 ± 0.002°
• β: 79.424 ± 0.002°
• γ: 75.791 ± 0.002°
• Cell volume: 1613.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No