Information card for entry 4082514

Structure parameters

• Formula: C47 H53 Br Cl3 N3 O3 Pd
• Calculated formula: C47 H53 Br Cl3 N3 O3 Pd
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)C(=C(c2c(cc(c(c2)OC)OC)CC[NH2]1)c1ccccc1)c1ccccc1)(Br)C#[N]c1c(cccc1C)C.CCOCC.C(Cl)(Cl)Cl
• Title of publication: Reactivity of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C bond of Ortho-Palladated Phenethylamines toward Unsaturated Molecules. Synthesis of Dihydro-3-Benzazocinones, N7-amino Acids, N7-amino Esters, and 3-Benzazepines
• Authors of publication: Oliva-Madrid, María-José; Garc\?ía-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 19
• a: 27.304 ± 0.003 Å
• b: 11.2118 ± 0.0011 Å
• c: 31.402 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9613 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No