Information card for entry 4028834

Structure parameters

• Chemical name: Boc-Leu-(D-Leu-Leu-Aib)3-OMe
• Formula: C60 H110 N10 O13
• Calculated formula: C60 H110 N10 O13
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OC
• Title of publication: Oligopeptides with Equal Amounts of l- and d-Amino Acids May Prefer a Helix Screw Sense
• Authors of publication: Yosuke Demizu; Hiroko Yamashita; Norikazu Yamazaki; Yukiko Sato; Mitsunobu Doi; Masakazu Tanaka; Masaaki Kurihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12106 - 12113
• a: 10.381 ± 0.0008 Å
• b: 14.179 ± 0.0011 Å
• c: 14.3223 ± 0.0011 Å
• α: 105.91 ± 0.001°
• β: 103.484 ± 0.001°
• γ: 110.783 ± 0.001°
• Cell volume: 1762.8 ± 0.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No