Information card for entry 4516059

Structure parameters

• Chemical name: Boc-(Val-Val-Aib)4-OMe.3MeOH
• Formula: C63.5 H118 N12 O16.5
• Calculated formula: C63.5 H118 N12 O16.5
• SMILES: OC.OC.C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)C(C)C)C(C)C)(C)C)C(C)C)C(C)C)(C)C)C(C)C)C(C)C)(C)C)C(C)C)C(C)C
• Title of publication: Extent of Helical Induction Caused by Introducing α-Aminoisobutyric Acid into an Oligovaline Sequence.
• Authors of publication: Tsuji, Genichiro; Misawa, Takashi; Doi, Mitsunobu; Demizu, Yosuke
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 6395 - 6399
• a: 10.612 ± 0.005 Å
• b: 17.232 ± 0.008 Å
• c: 21.162 ± 0.01 Å
• α: 88.192 ± 0.007°
• β: 87.296 ± 0.007°
• γ: 79.182 ± 0.007°
• Cell volume: 3796 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.145
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No