Information card for entry 7151823

Structure parameters

• Chemical name: Cbz-(Leu-Leu-Aib)2-OMe
• Formula: C41 H68 N6 O9
• Calculated formula: C41 H68 N6 O9
• SMILES: c1(COC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C(=O)OC)(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)ccccc1
• Title of publication: Conformational studies on peptides containing α,α-disubstituted α-amino acids: chiral cyclic α,α-disubstituted α-amino acid as an α-helical inducer.
• Authors of publication: Demizu, Yosuke; Doi, Mitsunobu; Kurihara, Masaaki; Okuda, Haruhiro; Nagano, Masanobu; Suemune, Hiroshi; Tanaka, Masakazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3303 - 3312
• a: 10.4109 ± 0.0005 Å
• b: 11.0028 ± 0.0004 Å
• c: 11.3302 ± 0.0005 Å
• α: 106.305 ± 0.002°
• β: 94.754 ± 0.002°
• γ: 103.828 ± 0.002°
• Cell volume: 1193.8 ± 0.09 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 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: 0.0534
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.576
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No