Information card for entry 4020114

Structure parameters

• Common name: 3-Bromo-N-(2-diPhPO-6-MeOphenyl)piperidine
• Formula: C24 H25 Br N O2 P
• Calculated formula: C24 Br N O2 P
• Title of publication: Amination of N-Aryl Prolinol via Ring Expansion and Contraction: Application to the Chiral Ligand for the Catalytic Asymmetric Reaction
• Authors of publication: Mino, Takashi; Saito, Akio; Tanaka, Youichi; Hasegawa, Shintaro; Sato, Yutaka; Sakamoto, Masami; Fujita, Tsutomu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 1937 - 1940
• a: 15.889 ± 0.005 Å
• b: 13.899 ± 0.006 Å
• c: 10.271 ± 0.003 Å
• α: 90°
• β: 99.75 ± 0.03°
• γ: 90°
• Cell volume: 2235.4 ± 1.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.178
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections: 0.779
• Goodness-of-fit parameter for significantly intense reflections: 0.718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.718
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No