Information card for entry 4034961

Structure parameters

• Formula: C32 H66 N8 O6 S
• Calculated formula: C32 H66 N8 O6 S
• SMILES: S=C(NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C(C)C)C)N[C@@H](CC(C)C)CCC(=O)NC.OC
• Title of publication: Postelongation Strategy for the Introduction of Guanidinium Units in the Main Chain of Helical Oligourea Foldamers.
• Authors of publication: Pulka-Ziach, Karolina; Antunes, Stéphanie; Perdriau, Camille; Kauffmann, Brice; Pasco, Morgane; Douat, Céline; Guichard, Gilles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2530 - 2541
• a: 9.5027 ± 0.0007 Å
• b: 10.5139 ± 0.0007 Å
• c: 11.4874 ± 0.0008 Å
• α: 74.736 ± 0.006°
• β: 66.148 ± 0.006°
• γ: 81.699 ± 0.006°
• Cell volume: 1011.72 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No