Information card for entry 4133861

Structure parameters

• Formula: C17 H25 N O6
• Calculated formula: C17 H25 N O6
• SMILES: O1[C@@]2(C([C@](C1=O)(CC2)C)(C)C)C(=O)OC[C@@H]1[C@H](CN(=O)=O)CCC1
• 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: 6.4204 ± 0.0002 Å
• b: 11.9299 ± 0.0004 Å
• c: 11.1764 ± 0.0004 Å
• α: 90°
• β: 95.772 ± 0.003°
• γ: 90°
• Cell volume: 851.71 ± 0.05 ų
• Cell temperature: 153 ± 5 K
• Ambient diffraction temperature: 153 ± 5 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: 0.031
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No