Information card for entry 1520658

Structure parameters

• Formula: C19 H20 N2 O6
• Calculated formula: C19 H20 N2 O6
• SMILES: O(C[C@H](C[C@@H](c1ccccc1)C)C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Asymmetric Synthesis of Deoxypropionate Derivatives via Catalytic Hydrogenolysis of Enantioenriched Z-Ketene Heterodimers.
• Authors of publication: Chen, Shi; Ibrahim, Ahmad A.; Mondal, Mukulesh; Magee, Anthony J.; Cruz, Adam J.; Wheeler, Kraig A.; Kerrigan, Nessan J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3248 - 3251
• a: 5.8624 ± 0.0001 Å
• b: 9.6327 ± 0.0002 Å
• c: 31.868 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.61 ± 0.06 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: 0.0476
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No