Information card for entry 4039027

Structure parameters

• Chemical name: tert-Butyl (S)-2-((S)-hydroxy((1R,2R)-2-((S)-2-((S)-hydroxy- ((1R,2R)-2-(methoxycarbonyl)cyclopentyl)methyl)pyrrolidine-1- carbonyl)cyclopentyl)methyl)pyrrolidine-1-carboxylate
• Formula: C28 H46 N2 O7
• Calculated formula: C28 H46 N2 O7
• SMILES: O(C(=O)N1CCC[C@H]1[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N1CCC[C@H]1[C@@H](O)[C@@H]1CCC[C@H]1C(=O)OC)C(C)(C)C
• Title of publication: Pseudodiproline (Pro-Cyp) Oligomers Fold into Helical Polyproline Type secondary structures
• Authors of publication: Garsi, Jean-Baptiste; Aguiar, Pedro M.; Berger, Gilles; Maris, Thierry; Hanessian, Stephen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2024
• Journal volume: 89
• Pages of publication: 4283 - 4293
• a: 12.8992 ± 0.0004 Å
• b: 6.1645 ± 0.0002 Å
• c: 35.2338 ± 0.0011 Å
• α: 90°
• β: 100.471 ± 0.002°
• γ: 90°
• Cell volume: 2755.03 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes