Information card for entry 4038685

Structure parameters

• Formula: C17 H23 N O2 S
• Calculated formula: C17 H23 N O2 S
• Title of publication: Increasing the Functional Group Diversity in Helical β-Peptoids: Achievement of Solvent- and pH-Dependent Folding
• Authors of publication: Wellhöfer, Isabelle; Beck, Janina; Frydenvang, Karla; Bräse, Stefan; Olsen, Christian A.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 25.6686 ± 0.0015 Å
• b: 6.3122 ± 0.0004 Å
• c: 11.3113 ± 0.0006 Å
• α: 90°
• β: 115.585 ± 0.004°
• γ: 90°
• Cell volume: 1653.01 ± 0.18 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No