Information card for entry 4036318

Structure parameters

• Chemical name: Boc-(L-Leu-L-Leu-Aib-D-Leu-D-Leu-Aib)2-OMe
• Formula: C73 H135 N13 O16
• Calculated formula: C73 H135 N13 O16
• SMILES: N(C=O)(C)C.C(C)(C)(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](C(=O)N[C@@H](C(=O)NC(C(=O)OC)(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)CC(C)C)CC(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: 10.7793 ± 0.001 Å
• b: 21.212 ± 0.002 Å
• c: 38.195 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8733.3 ± 1.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0995
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 2.681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No