Information card for entry 4130552

Structure parameters

• Common name: L-(/aMe)Val(-OtBu)-MAL-Aib-OMe
• Formula: C19 H32 N2 O6
• Calculated formula: C19 H32 N2 O6
• SMILES: N([C@](C(C)C)(C)C(=O)OC(C)(C)C)C(=O)/C=C\C(=O)NC(C)(C)C(=O)OC
• Title of publication: Helical Foldamers Incorporating Photoswitchable Residues for Light-Mediated Modulation of Conformational Preference.
• Authors of publication: Mazzier, Daniela; Crisma, Marco; De Poli, Matteo; Marafon, Giulia; Peggion, Cristina; Clayden, Jonathan; Moretto, Alessandro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 8007 - 8018
• a: 12.78876 ± 0.00014 Å
• b: 21.3074 ± 0.0002 Å
• c: 42.2055 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11500.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No