Information card for entry 4027591

Structure parameters

• Common name: cyclo(Leu-D-Leu-Aib)2
• Formula: C33 H62 N6 O7
• Calculated formula: C33 H62 N6 O7
• SMILES: OC.N1[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)C1=O
• Title of publication: Twisted Structure of a Cyclic Hexapeptide Containing a Combination of Alternating l-Leu-d-Leu-Aib Segments
• Authors of publication: Yosuke Demizu; Saori Nagoya; Mitsunobu Doi; Yukiko Sato; Masakazu Tanaka; Masaaki Kurihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9361 - 9365
• a: 11.759 ± 0.002 Å
• b: 13.661 ± 0.003 Å
• c: 13.815 ± 0.003 Å
• α: 73.33 ± 0.03°
• β: 67.47 ± 0.03°
• γ: 83.35 ± 0.03°
• Cell volume: 1963.7 ± 0.9 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: 0.0919
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No