Information card for entry 4108977

Structure parameters

• Formula: C54 H57.5 N4.5 O9
• Calculated formula: C54 H57.5 N4.5 O9
• SMILES: O([C@H]([C@@H]1[N+]2(Cc3c4ccccc4cc4ccccc34)C[C@H](CC)[C@@H](CC2)C1)c1ccnc2ccccc12)C(=O)C12CC3CC(C2)CC(C1)C3.C(#N)C.C(#N)C.O.O.O.O.N(=O)(=O)c1ccc([O-])cc1
• Title of publication: Organocatalytic Asymmetric Direct α-Alkynylation of Cyclic β-Ketoesters
• Authors of publication: Thomas B. Poulsen; Luca Bernardi; José Alemán; Jacob Overgaard; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 441 - 449
• a: 10.636 ± 0.005 Å
• b: 28.815 ± 0.005 Å
• c: 31.319 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 9599 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1586
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.3066
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No