Information card for entry 4082510

Structure parameters

• Formula: C29 H33 Br N2 O2 Pd
• Calculated formula: C29 H33 Br N2 O2 Pd
• SMILES: [Pd]1(C(=C(c2c(cc(c(c2)OC)OC)CC[NH2]1)c1ccccc1)c1ccccc1)(Br)C#[N]C(C)(C)C
• 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: 9.1519 ± 0.0006 Å
• b: 12.3 ± 0.0008 Å
• c: 13.0848 ± 0.0009 Å
• α: 86.445 ± 0.002°
• β: 71.574 ± 0.002°
• γ: 73.18 ± 0.002°
• Cell volume: 1336.93 ± 0.16 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: 0.0249
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No