Information card for entry 4028831

Structure parameters

• Chemical name: Boc-(Leu-D-Leu-Aib)4-OMe.2H2O.2.48C4H8O2
• Formula: C79.92 H151.84 N12 O21.96
• Calculated formula: C79.92 H151.84 N12 O21.96
• Title of publication: Oligopeptides with Equal Amounts of l- and d-Amino Acids May Prefer a Helix Screw Sense
• Authors of publication: Yosuke Demizu; Hiroko Yamashita; Norikazu Yamazaki; Yukiko Sato; Mitsunobu Doi; Masakazu Tanaka; Masaaki Kurihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12106 - 12113
• a: 14.9724 ± 0.0015 Å
• b: 16.2335 ± 0.0017 Å
• c: 38.546 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9368.8 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No