Information card for entry 7158473

Structure parameters

• Formula: C20 H21 N O4 Se
• Calculated formula: C20 H21 N O4 Se
• SMILES: [Se](C1(c2ccccc2)C(=O)ON(C(=O)OC(C)(C)C)C1)c1ccccc1
• Title of publication: Enantioselective organocatalytic syntheses of α-selenated α- and β-amino acid derivatives.
• Authors of publication: Haider, Victoria; Zebrowski, Paul; Michalke, Jessica; Monkowius, Uwe; Waser, Mario
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 824 - 830
• a: 9.198 ± 0.005 Å
• b: 10.355 ± 0.007 Å
• c: 12.174 ± 0.007 Å
• α: 69.365 ± 0.016°
• β: 76.44 ± 0.02°
• γ: 64.56 ± 0.02°
• Cell volume: 975.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No