Information card for entry 7159000

Structure parameters

• Formula: C14 H23 N O6
• Calculated formula: C14 H23 N O6
• SMILES: O(C(=O)N1[C@H](C(=O)OCC)[C@H]2[C@H](O)[C@H](O)[C@@H]1C2)C(C)(C)C
• Title of publication: Design and synthesis of a tetracyclic tripeptide mimetic frozen in a polyproline type II (PP2) helix conformation
• Authors of publication: Klein, Marco T.; Krause, Bernhard M.; Neudörfl, Jörg-Martin; Kühne, Ronald; Schmalz, Hans-Günther
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.0019 ± 0.0003 Å
• b: 10.5127 ± 0.0004 Å
• c: 17.2834 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.91 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No