Information card for entry 7107927

Structure parameters

• Formula: C22 H25 Cl N2 Pd
• Calculated formula: C22 H25 Cl N2 Pd
• SMILES: [Pd]1(Cl)([NH2]C(Cc2c(c3c1cccc3)cccc2)(C)C)[n]1ccc(cc1)C
• 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: 9.2021 ± 0.0007 Å
• b: 10.3321 ± 0.0007 Å
• c: 11.8365 ± 0.0009 Å
• α: 73.85 ± 0.002°
• β: 78.692 ± 0.002°
• γ: 65.084 ± 0.002°
• Cell volume: 976.33 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No