Information card for entry 4028836

Structure parameters

• Formula: C22 H32 N2 O5
• Calculated formula: C22 H32 N2 O5
• SMILES: O(C(C)(C)C)C(=O)NC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1
• Title of publication: Evaluation of a Cyclopentane-Based γ-Amino Acid for the Ability to Promote α/γ-Peptide Secondary Structure
• Authors of publication: Michael W. Giuliano; Stacy J. Maynard; Aaron M. Almeida; Andrew G. Reidenbach; Li Guo; Emily C. Ulrich; Ilia A. Guzei; Samuel H. Gellman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12351 - 12361
• a: 5.041 ± 0.003 Å
• b: 10.187 ± 0.006 Å
• c: 10.943 ± 0.007 Å
• α: 92.56 ± 0.03°
• β: 95.52 ± 0.04°
• γ: 101.11 ± 0.04°
• Cell volume: 547.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No