Information card for entry 4029935

Structure parameters

• Chemical name: Boc-(Leu-Leu-Ac5N3)2-OMe
• Formula: C42 H70 N18 O9
• Calculated formula: C42 H70 N18 O9
• SMILES: C(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H]([C@@H](C1)N=N#N)N=N#N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H]([C@@H](C1)N=N#N)N=N#N)C(=O)OC)(C)(C)C
• Title of publication: Helical Peptide-foldamers having a chiral five-membered ring amino Acid with two azido functional groups.
• Authors of publication: Oba, Makoto; Takazaki, Hiroomi; Kawabe, Naomi; Doi, Mitsunobu; Demizu, Yosuke; Kurihara, Masaaki; Kawakubo, Hiromu; Nagano, Masanobu; Suemune, Hiroshi; Tanaka, Masakazu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9125 - 9140
• a: 13.361 ± 0.002 Å
• b: 16.306 ± 0.003 Å
• c: 20.844 ± 0.003 Å
• α: 74.337 ± 0.003°
• β: 75.436 ± 0.003°
• γ: 81.902 ± 0.003°
• Cell volume: 4219 ± 1.2 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: 0.1013
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No