Information card for entry 4079675

Structure parameters

• Formula: C16 H22 F3 N O3 S
• Calculated formula: C16 H22 F3 N O3 S
• SMILES: [NH2+]1C(Cc2c(cccc2)C(=C)C1(C)C)(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: 8.8614 ± 0.0007 Å
• b: 8.8975 ± 0.0007 Å
• c: 11.555 ± 0.0008 Å
• α: 106.489 ± 0.002°
• β: 90.801 ± 0.002°
• γ: 102.59 ± 0.002°
• Cell volume: 849.77 ± 0.11 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: 0.0538
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No