Information card for entry 4107926

Structure parameters

• Formula: C23 H41 N5 O5
• Calculated formula: C23 H41 N5 O5
• SMILES: O=C(NC)[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCC(=O)N[C@H](C(=O)NC)CC(C)C)C(C)C
• Title of publication: Diacid Linkers That Promote Parallel β-Sheet Secondary Structure in Water
• Authors of publication: Felix Freire; John D. Fisk; Aaron J. Peoples; Monika Ivancic; Ilia A. Guzei; Samuel H. Gellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7839 - 7841
• a: 9.6828 ± 0.0011 Å
• b: 9.2447 ± 0.0011 Å
• c: 14.8343 ± 0.0018 Å
• α: 90°
• β: 90.683 ± 0.002°
• γ: 90°
• Cell volume: 1327.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0644
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No