Information card for entry 4027069

Structure parameters

• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: O=C1c2ccccc2CC[C@]21[C@@H](C=C(O[C@@H]2OC(=O)C)C(=O)OCC)C1CC1
• Title of publication: Bifuctional Amino-Squaramides Catalyzed Asymmetric Spiroannulation Cascades with Aliphatic β,γ-Unsaturated α-Keto Esters: Controlling an Aldehyde Enolate
• Authors of publication: Xiaoqin Wang; Weijun Yao; Zhihui Yao; Cheng Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2959 - 2965
• a: 9.3573 ± 0.0002 Å
• b: 9.3573 ± 0.0002 Å
• c: 40.4414 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3066.61 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No