Information card for entry 7116337

Structure parameters

• Formula: C26 H34 Br2 N2
• Calculated formula: C26 H34 Br2 N2
• SMILES: Brc1ccc([C@H]([C@@H](NC2CCCCC2)c2ccc(Br)cc2)NC2CCCCC2)cc1
• Title of publication: Direct reductive coupling of secondary amides: chemoselective formation of vicinal diamines and vicinal amino alcohols
• Authors of publication: Pei-Qiang Huang; Qi-Wei Lang; Ai-E Wang; Jian-Feng Zheng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1096
• a: 5.9858 ± 0.0005 Å
• b: 10.0355 ± 0.0012 Å
• c: 10.1711 ± 0.0012 Å
• α: 93.862 ± 0.01°
• β: 91.455 ± 0.009°
• γ: 96.575 ± 0.009°
• Cell volume: 605.25 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No