Information card for entry 1549682

Structure parameters

• Formula: C72 H72 Cl9 N7 O8
• Calculated formula: C72 H72 Cl9 N7 O8
• SMILES: c1(c2ccc3cccc4ccc(cc1)c2c34)CNC(=O)[C@H](Cc1c2ccc3cccc4ccc(cc1)c2c34)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
• Authors of publication: Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 33
• Pages of publication: 6860 - 6870
• a: 13.2969 ± 0.0004 Å
• b: 22.3943 ± 0.0005 Å
• c: 25.1034 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7475.2 ± 0.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0733
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No