Information card for entry 7151825

Structure parameters

• Chemical name: Cbz-[Leu-Leu-(S,S)-Ac5cdOM]2-OMe
• Formula: C49.5 H83 N6 O14
• Calculated formula: C49.5 H83 N6 O14
• SMILES: c1(ccccc1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H](OC)[C@@H](OC)C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H](OC)[C@@H](OC)C1)C(=O)OC.OC.O
• 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: 12.9034 ± 0.0012 Å
• b: 14.8243 ± 0.0013 Å
• c: 16.6694 ± 0.0015 Å
• α: 104.879 ± 0.001°
• β: 93.483 ± 0.002°
• γ: 112.918 ± 0.001°
• Cell volume: 2791.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No