Information card for entry 1547110

Structure parameters

• Formula: C23 H31 N O5
• Calculated formula: C23 H31 N O5
• SMILES: c1ccccc1/C=C(\NC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)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: 10.3276 ± 0.0003 Å
• b: 8.421 ± 0.0003 Å
• c: 13.1353 ± 0.0004 Å
• α: 90°
• β: 95.4153 ± 0.0015°
• γ: 90°
• Cell volume: 1137.26 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No