Information card for entry 4107927

Structure parameters

• Formula: C24 H45 N5 O6
• Calculated formula: C24 H45 N5 O6
• SMILES: O=C(NC)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC)CC(C)C.OC
• 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: 9.3424 ± 0.0013 Å
• b: 29.882 ± 0.004 Å
• c: 9.8152 ± 0.0014 Å
• α: 90°
• β: 91.02 ± 0.002°
• γ: 90°
• Cell volume: 2739.7 ± 0.7 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.1581
• Residual factor for significantly intense reflections: 0.1437
• Weighted residual factors for significantly intense reflections: 0.3609
• Weighted residual factors for all reflections included in the refinement: 0.3759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No