Information card for entry 4027142

Structure parameters

• Formula: C20 H34 N2 O4
• Calculated formula: C20 H34 N2 O4
• SMILES: [C@@]12([C@H](CCCC1)O[C@]1([C@@H](O2)CCCC1)N1CCOCC1)N1CCOCC1.[C@]12([C@@H](CCCC1)O[C@@]1([C@H](O2)CCCC1)N1CCOCC1)N1CCOCC1
• Title of publication: Cyclic Seleninate Esters as Catalysts for the Oxidation of Sulfides to Sulfoxides, Epoxidation of Alkenes, and Conversion of Enamines to α-Hydroxyketones
• Authors of publication: Eric A. Mercier; Chris D. Smith; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3508 - 3517
• a: 17.1101 ± 0.0005 Å
• b: 11.4517 ± 0.0004 Å
• c: 9.6085 ± 0.0003 Å
• α: 90°
• β: 97.391 ± 0.002°
• γ: 90°
• Cell volume: 1867.04 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No