Information card for entry 4034253

Structure parameters

• Formula: C110.82 H123.23 N8.41 O8
• Calculated formula: C110.822 H123.233 N8.411 O8
• SMILES: O(C(C)(C)C)C(=O)CCN(C(=O)CCN(C(=O)CCN(C(=O)CCN(C(=O)CCN(C(=O)CCN([C@H](c1c2c(cccc2)ccc1)C)C(=O)C)[C@H](c1cccc2ccccc12)C)[C@@H](CCCC)c1cccc2ccccc12)[C@H](c1cccc2ccccc12)C)[C@@H](C)c1c2ccccc2ccc1)[C@@H](C)c1c2ccccc2ccc1.CC#N.c1(ccccc1)C.N#CC.C(#N)C
• Title of publication: Functionalized Helical β-Peptoids.
• Authors of publication: Wellhöfer, Isabelle; Frydenvang, Karla; Kotesova, Simona; Christiansen, Andreas M.; Laursen, Jonas S.; Olsen, Christian A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3762 - 3779
• a: 11.242 ± 0.003 Å
• b: 40.833 ± 0.008 Å
• c: 11.278 ± 0.002 Å
• α: 90°
• β: 111.848 ± 0.006°
• γ: 90°
• Cell volume: 4805.3 ± 1.8 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No