Information card for entry 4034807

Structure parameters

• Chemical name: 2,2,5-Triethyl-3,4-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrole 1-oxide
• Formula: C12 H23 N O3
• Calculated formula: C12 H23 N O3
• SMILES: N1(=O)C([C@@H]([C@H](C=1CC)CO)CO)(CC)CC.N1(=O)C([C@H]([C@@H](C=1CC)CO)CO)(CC)CC
• Title of publication: Synthesis of 3,4-Bis(hydroxymethyl)-2,2,5,5-tetraethylpyrrolidin-1-oxyl via 1,3-Dipolar Cycloaddition of Azomethine Ylide to Activated Alkene.
• Authors of publication: Dobrynin, Sergey A.; Glazachev, Yuri I.; Gatilov, Yuri V.; Chernyak, Elena I.; Salnikov, George E.; Kirilyuk, Igor A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5392 - 5397
• a: 13.9856 ± 0.0005 Å
• b: 12.0156 ± 0.0005 Å
• c: 15.6049 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2622.33 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No