Information card for entry 4079678

Structure parameters

• Formula: C26 H26 F3 N O3 S
• Calculated formula: C26 H26 F3 N O3 S
• SMILES: [NH2+]1CC(=C(c2ccccc2)c2ccccc2)c2c(cccc2)CC1(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Insertion of Allenes into the Pd‒C Bond of Ortho-Palladated Primary Arylamines of Biological Relevance: Phenethylamine, Phentermine, (l)-Phenylalanine Methyl Ester, and (l)-Tryptophan Methyl Ester. Synthesis of Tetrahydro-3-benzazepines and Their Salts
• Authors of publication: García-López, José-Antonio; Saura-Llamas, Isabel; McGrady, John E.; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8333
• a: 9.7698 ± 0.0008 Å
• b: 10.8203 ± 0.0009 Å
• c: 12.2565 ± 0.0011 Å
• α: 110.776 ± 0.002°
• β: 91.712 ± 0.002°
• γ: 98.572 ± 0.002°
• Cell volume: 1193.07 ± 0.18 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: 0.0841
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No