Information card for entry 4119375

Structure parameters

• Formula: C21 H26 N2 O S
• Calculated formula: C21 H26 N2 O S
• SMILES: S=C(N([C@H](c1c2ccccc2ccc1)C)CC(=O)N1CCCCC1)C
• Title of publication: Cis-Trans Amide Bond Rotamers in β-Peptoids and Peptoids: Evaluation of Stereoelectronic Effects in Backbone and Side Chains
• Authors of publication: Jonas S. Laursen; Jens Engel-Andreasen; Peter Fristrup; Pernille Harris; Christian A. Olsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2835 - 2844
• a: 10.162 ± 0.002 Å
• b: 10.857 ± 0.002 Å
• c: 17.358 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No