Information card for entry 4028833

Structure parameters

• Chemical name: Boc-(Leu-Aib-D-Leu-Aib)3-OMe
• Formula: C66 H120 N12 O15
• Calculated formula: C66 H120 N12 O15
• SMILES: 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)NC(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)NC(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)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: 48.52 ± 0.005 Å
• b: 9.321 ± 0.0009 Å
• c: 37.635 ± 0.004 Å
• α: 90°
• β: 107.421 ± 0.002°
• γ: 90°
• Cell volume: 16240 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2682
• Goodness-of-fit parameter for all reflections included in the refinement: 2.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No