Information card for entry 4024588

Structure parameters

• Formula: C19 H17 N O8
• Calculated formula: C19 H17 N O8
• SMILES: O1C(=O)[C@H]([C@@H](c2c1cc(OC)cc2OC)c1ccc(N(=O)=O)cc1)C(=O)OC.O1C(=O)[C@@H]([C@H](c2c1cc(OC)cc2OC)c1ccc(N(=O)=O)cc1)C(=O)OC
• Title of publication: Lewis Acid-Catalyzed Diastereoselective Hydroarylation of Benzylidene Malonic Esters
• Authors of publication: Shaofeng Duan; Ranjan Jana; Jon A. Tunge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4612 - 4614
• a: 34.8509 ± 0.0019 Å
• b: 7.5774 ± 0.0004 Å
• c: 13.3246 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3518.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No