Information card for entry 4025565

Structure parameters

• Chemical name: Boc-Leu-D-Leu-Aib-D-Leu-Leu-Aib-OMe, MeCN
• Formula: C40 H73 N7 O9
• Calculated formula: C40 H73 N7 O9
• SMILES: N#CC.C(OC(=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)OC)(C)(C)C
• Title of publication: Three-Dimensional Structural Control of Diastereomeric Leu-Leu-Aib-Leu-Leu-Aib Sequences in the Solid State
• Authors of publication: Yosuke Demizu; Mitsunobu Doi; Yukiko Sato; Masakazu Tanaka; Haruhiro Okuda; Masaaki Kurihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5234 - 5239
• a: 12.545 ± 0.003 Å
• b: 14.913 ± 0.003 Å
• c: 15.33 ± 0.003 Å
• α: 77.622 ± 0.003°
• β: 66.601 ± 0.003°
• γ: 78.839 ± 0.003°
• Cell volume: 2552.1 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No