Information card for entry 1503121

Structure parameters

• Chemical name: Boc-{L-Leu-L-Leu-[(1S,3S)-Ac5c(OM)]}3-OMe
• Formula: C63 H115 N9 O17
• Calculated formula: C63 H115 N9 O17
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)OC.O.O
• Title of publication: Stabilized alpha-helix-catalyzed enantioselective epoxidation of alpha,beta-unsaturated ketones.
• Authors of publication: Nagano, Masanobu; Doi, Mitsunobu; Kurihara, Masaaki; Suemune, Hiroshi; Tanaka, Masakazu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3564 - 3566
• a: 12.247 ± 0.002 Å
• b: 15.641 ± 0.003 Å
• c: 77.051 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14760 ± 5 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 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: 0.0948
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No