Information card for entry 4103343

Structure parameters

• Formula: C9 H12 Br2 F3 N O
• Calculated formula: C9 H12 Br2 F3 N O
• SMILES: [C@@]1(C[C@H]([C@@H](CC1)Br)Br)(C)NC(=O)C(F)(F)F.[C@]1(C[C@@H]([C@H](CC1)Br)Br)(C)NC(=O)C(F)(F)F
• Title of publication: Water-Stable Helical Structure of Tertiary Amides of Bicyclic β-Amino Acid Bearing 7-Azabicyclo[2.2.1]heptane. Full Control of Amide Cis-Trans Equilibrium by Bridgehead Substitution
• Authors of publication: Masahiro Hosoya; Yuko Otani; Masatoshi Kawahata; Kentaro Yamaguchi; Tomohiko Ohwada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14780 - 14789
• a: 8.523 ± 0.004 Å
• b: 9.727 ± 0.004 Å
• c: 15.532 ± 0.006 Å
• α: 102.381 ± 0.007°
• β: 103.948 ± 0.006°
• γ: 90.253 ± 0.006°
• Cell volume: 1218.5 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1001
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No