Information card for entry 7151824

Structure parameters

• Common name: Boc-(Leu-Leu-RR)3-OMe
• Chemical name: Boc-(Leu-Leu-RR)3-OMe
• Formula: C133 H248 N18 O42
• Calculated formula: C133 H248 N18 O42
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H](OC)[C@H](OC)C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H](OC)[C@H](OC)C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H](OC)[C@H](OC)C1)C(=O)OC.O.O.O.OC
• Title of publication: Conformational studies on peptides containing α,α-disubstituted α-amino acids: chiral cyclic α,α-disubstituted α-amino acid as an α-helical inducer.
• Authors of publication: Demizu, Yosuke; Doi, Mitsunobu; Kurihara, Masaaki; Okuda, Haruhiro; Nagano, Masanobu; Suemune, Hiroshi; Tanaka, Masakazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3303 - 3312
• a: 11.5605 ± 0.0012 Å
• b: 45.42 ± 0.005 Å
• c: 15.286 ± 0.0016 Å
• α: 90°
• β: 95.515 ± 0.002°
• γ: 90°
• Cell volume: 7989.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No