Information card for entry 4036319

Structure parameters

• Chemical name: Boc-Leu-Leu-Aib-(DLeu-Leu-Aib)2-OMe.butanone
• Formula: C74 H136 N12 O16
• Calculated formula: C74 H136 N12 O16
• SMILES: O=C(C)CC.C(OC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)(C)C
• Title of publication: Topological Study of the Structures of Heterochiral Peptides Containing Equal Amounts of l-Leu and d-Leu.
• Authors of publication: Demizu, Yosuke; Yamashita, Hiroko; Doi, Mitsunobu; Misawa, Takashi; Oba, Makoto; Tanaka, Masakazu; Kurihara, Masaaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8597 - 8603
• a: 10.7549 ± 0.0013 Å
• b: 14.0615 ± 0.0017 Å
• c: 14.0682 ± 0.0017 Å
• α: 90.109 ± 0.002°
• β: 90.496 ± 0.002°
• γ: 101.438 ± 0.002°
• Cell volume: 2085.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No