Information card for entry 1503784

Structure parameters

• Formula: C56.25 H50.5 Cl1.5 N5 O19.5
• Calculated formula: C56.25 H50.5 Cl1.5 N5 O19.5
• SMILES: O1c2c(c(O)c(c(O)c2[C@]2(C(=O)C(C(=O)C=C12)=C(N[C@@H]1CCCC[C@H]1NC(=C1C(=O)[C@@]2(c3c(OC2=CC1=O)c(c(O)c(c3O)C)C(=O)C)C)C)C)C)C)C(=O)C.O=N(=O)c1ccc2c(c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c21.OC.ClCCl
• Title of publication: Novel chiral molecular tweezer from (+)-usnic acid
• Authors of publication: Legouin, Béatrice; Uriac, Philippe; Tomasi, Sophie; Toupet, Loïc; Bondon, Arnaud; van de Weghe, Pierre
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 745 - 748
• a: 12.936 ± 0.001 Å
• b: 13.306 ± 0.002 Å
• c: 15.561 ± 0.001 Å
• α: 98.33 ± 0.01°
• β: 96.83 ± 0.01°
• γ: 89.96 ± 0.01°
• Cell volume: 2631 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No