Information card for entry 1508969

Structure parameters

• Formula: C22 H32 F3 N2 O4
• Calculated formula: C22 H32 F3 N2 O4
• SMILES: O(c1c(NC(=O)C)cc(C(F)(F)F)cc1)C[C@H]1N(CCC1)C(=O)OC(C)(C)C.CCCCCC
• Title of publication: A Nonpeptidic Reverse Turn that Promotes Parallel Sheet Structure Stabilized by CH...O Hydrogen Bonds in a Cyclopropane γ-Peptide
• Authors of publication: Christopher R. Jones; M. Khurram N. Qureshi; Fiona R. Truscott; Shang-Te Danny Hsu; Angus J. Morrison; Martin D. Smith
• Journal of publication: Angewandte Chemie, International Edition
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7099 - 7102
• a: 5.6434 ± 0.0002 Å
• b: 15.4253 ± 0.0008 Å
• c: 26.7211 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.1 ± 0.16 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No