Information card for entry 1546524

Structure parameters

• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: c1ccccc1/C=C(\NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
• Title of publication: Cross-Aldol Reaction of Activated Carbonyls with Nitrosocarbonyl Intermediates: Stereoselective Synthesis toward α-Hydroxy-β-amino Esters and Amides.
• Authors of publication: Mallik, Sumitava; Bhajammanavar, Vinod; Ramakrishna, Isai; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3843 - 3846
• a: 9.1369 ± 0.0002 Å
• b: 9.5857 ± 0.0003 Å
• c: 11.5538 ± 0.0003 Å
• α: 81.1656 ± 0.0012°
• β: 75.102 ± 0.0011°
• γ: 71.2285 ± 0.0011°
• Cell volume: 923.11 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No