Information card for entry 4029936

Structure parameters

• Chemical name: Boc-(Ac5N3)6-OMe
• Formula: C42 H54 N42 O9
• Calculated formula: C42 H54 N42 O9
• SMILES: C(C)(C)(C)OC(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)NC1(C[C@@H](N=N#N)[C@H](N=N#N)C1)C(=O)OC
• 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: 12.2673 ± 0.001 Å
• b: 18.0264 ± 0.0014 Å
• c: 54.885 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12137 ± 1.6 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: 0.0945
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No