Information card for entry 4089383

Structure parameters

• Formula: C31 H31 Br N O2 P Pd
• Calculated formula: C31 H31 Br N O2 P Pd
• SMILES: [Pd]1([NH2]C(Cc2c1cccc2)(C(=O)OC)C(C)C)(Br)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: NH2 As a Directing Group: From the Cyclopalladation of Amino Esters to the Preparation of Benzolactams by Palladium(II)-Catalyzed Carbonylation of N-Unprotected Arylethylamines
• Authors of publication: Albert, Joan; Ariza, Xavier; Calvet, Teresa; Font-Bardia, Mercé; Garcia, Jordi; Granell, Jaume; Lamela, Andrea; López, Blanca; Martinez, Manuel; Ortega, Laura; Rodriguez, Aleix; Santos, David
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 649
• a: 11.003 ± 0.006 Å
• b: 11.426 ± 0.005 Å
• c: 13.698 ± 0.006 Å
• α: 97.76 ± 0.03°
• β: 109.15 ± 0.03°
• γ: 112.01 ± 0.03°
• Cell volume: 1441.3 ± 1.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No