Information card for entry 4036930

Structure parameters

• Chemical name: H2N-Trp-Trp-(Leu-Leu-Ac5)2-OMe.AcOEt
• Formula: C63 H94 N10 O11
• Calculated formula: C63 H94 N10 O11
• SMILES: C(=O)(C)OCC.N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC2(C(=O)OC)CCCC2)CC(C)C)CC(C)C)CCCC1)CC(C)C)CC(C)C)Cc1c[nH]c2ccccc12)Cc1c[nH]c2ccccc12
• Title of publication: Helical-Peptide-Catalyzed Enantioselective Michael Addition Reactions and Their Mechanistic Insights.
• Authors of publication: Ueda, Atsushi; Umeno, Tomohiro; Doi, Mitsunobu; Akagawa, Kengo; Kudo, Kazuaki; Tanaka, Masakazu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6343 - 6356
• a: 10.211 ± 0.0018 Å
• b: 24.559 ± 0.004 Å
• c: 25.563 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6410 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0894
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No