Information card for entry 4103341

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: [C@H]1(C[C@@]2(CC[C@H]1N2C(=O)c1ccccc1)COC)C(=O)OC.[C@@H]1(C[C@]2(CC[C@@H]1N2C(=O)c1ccccc1)COC)C(=O)OC
• 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: 16.873 ± 0.0016 Å
• b: 11.1054 ± 0.0011 Å
• c: 9.3565 ± 0.0009 Å
• α: 90°
• β: 118.643 ± 0.001°
• γ: 90°
• Cell volume: 1538.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No