Information card for entry 4133860

Structure parameters

• Formula: C22 H32 N2 O5
• Calculated formula: C22 H32 N2 O5
• SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)C
• Title of publication: Organocatalytic Access to a <i>cis</i>-Cyclopentyl-γ-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding γ/α-Peptide.
• Authors of publication: Fanelli, Rossana; Berta, Dénes; Földes, Tamás; Rosta, Edina; Atkinson, Robert Andrew; Hofmann, Hans-Jörg; Shankland, Kenneth; Cobb, Alexander J. A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 5.0321 ± 0.0001 Å
• b: 18.5414 ± 0.0004 Å
• c: 11.6101 ± 0.0002 Å
• α: 90°
• β: 94.44 ± 0.002°
• γ: 90°
• Cell volume: 1080 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No