Information card for entry 4079674

Structure parameters

• Formula: C13 H18 Br N
• Calculated formula: C13 H18 Br N
• SMILES: [Br-].[NH2+]1C(C(=C)c2ccccc2CC1)(C)C
• 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: 13.1828 ± 0.0007 Å
• b: 7.6142 ± 0.0004 Å
• c: 13.2748 ± 0.0007 Å
• α: 90°
• β: 107.163 ± 0.002°
• γ: 90°
• Cell volume: 1273.14 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No