Information card for entry 4082513

Structure parameters

• Formula: C36 H47 Br N3 O2.5 Pd
• Calculated formula: C36 H47 Br N3 O2.5 Pd
• SMILES: [Pd]1(C(=NC(C)(C)C)C(=C(c2c(cc(OC)c(OC)c2)CC[NH2]1)c1ccccc1)c1ccccc1)(Br)C#[N]C(C)(C)C.O(CC)CC
• 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: 13.1905 ± 0.0011 Å
• b: 14.4688 ± 0.0011 Å
• c: 20.9164 ± 0.0016 Å
• α: 71.625 ± 0.002°
• β: 74.668 ± 0.002°
• γ: 73.472 ± 0.002°
• Cell volume: 3564.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No