Information card for entry 7115305

Structure parameters

• Formula: C35.5 H56.5 Cl1.5 N6 O9
• Calculated formula: C35.5 H56.5 Cl1.5 N6 O9
• SMILES: c1(ccccc1)COC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Controlling the sign and magnitude of screw-sense preference from the C-terminus of an achiral helical foldamer
• Authors of publication: Bryden A. F.; Le Bailly; Jonathan Clayden
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7949
• a: 10.1668 ± 0.0004 Å
• b: 11.5055 ± 0.0004 Å
• c: 20.4107 ± 0.0008 Å
• α: 87 ± 0.002°
• β: 75.864 ± 0.002°
• γ: 65.519 ± 0.002°
• Cell volume: 2103.85 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No