Information card for entry 4102672

Structure parameters

• Formula: C36.57 H36.28 Cl F6 N4 O4.57 S
• Calculated formula: C36.571 H36.284 Cl F6 N4 O4.571 S
• SMILES: Clc1cccc(C(=O)[O-])c1.S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]([C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)c1ccnc2ccc(OC)cc12.OC.O
• Title of publication: Asymmetric Vinylogous Aldol Reaction of Silyloxy Furans with a Chiral Organic Salt
• Authors of publication: Ravi P. Singh; Bruce M. Foxman; Li Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9558 - 9560
• a: 8.6183 ± 0.0003 Å
• b: 18.135 ± 0.0007 Å
• c: 24.038 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3757 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No