Information card for entry 7113858

Structure parameters

• Formula: C43 H65 N5 O7 S
• Calculated formula: C43 H65 N5 O7 S
• SMILES: [C@H]1(CC[C@@]2([C@H]3C[C@@H]([C@@]4([C@H](CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1)NC(=O)Nc1ccccc1)[C@@H](CCC(=O)OC)C)C)NC(=O)Nc1ccccc1)C)[N+](C)(C)C.CS(=O)(=O)[O-]
• Title of publication: Perturbing the Hofmeister series: a steroid-based anion receptor with preorganised quaternary ammonium and H-bond donor groups
• Authors of publication: Sisson, Adam L.; Clare, John P.; Taylor, Luke H.; Charmant, Jonathan P. H.; Davis, Anthony P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2246 - 2247
• a: 15.084 ± 0.006 Å
• b: 15.853 ± 0.004 Å
• c: 18.043 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4315 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0738
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103861
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No