Information card for entry 4103340

Structure parameters

• Formula: C14 H16 Br N O
• Calculated formula: C14 H16 Br N O
• SMILES: [C@@]12(C[C@H]([C@H](CC1)N2C(=O)c1ccccc1)Br)C.[C@]12(C[C@@H]([C@@H](CC1)N2C(=O)c1ccccc1)Br)C
• 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: 13.694 ± 0.002 Å
• b: 7.116 ± 0.0012 Å
• c: 26.1 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.4 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No