Information card for entry 4106838

Structure parameters

• Formula: C32 H34 N2 O7 S
• Calculated formula: C32 H34 N2 O7 S
• SMILES: S(=O)(=O)(OCC[C@H]1c2c3c(n(c2C[C@H]([C@@H]1N(=O)=O)c1ccccc1)C(=O)OC(C)(C)C)cccc3)c1ccc(cc1)C
• Title of publication: Asymmetric Catalysis of Diels-Alder Reactions with in Situ Generated Heterocyclic ortho-Quinodimethanes
• Authors of publication: Yankai Liu; Manuel Nappi; Elena Arceo; Silvia Vera; Paolo Melchiorre
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15212 - 15218
• a: 11.9335 ± 0.0003 Å
• b: 11.9335 ± 0.0003 Å
• c: 36.635 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4518.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No