Information card for entry 4028832

Structure parameters

• Chemical name: Boc-(Leu-Aib-D-Leu)4-OMe.CH3OH
• Formula: C71 H132 N12 O16
• Calculated formula: C71 H132 N12 O16
• SMILES: OC.C(C)(C)(C)OC(=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)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)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: 10.767 ± 0.0012 Å
• b: 20.452 ± 0.002 Å
• c: 39.305 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8655.2 ± 1.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No