Information card for entry 4072622

Structure parameters

• Chemical name: 2,2,4,4-Tetramethyl-5-(toluene-4-sulfonyl)-3,4-dihydro-2H-pyrrole 1-oxide
• Formula: C15 H21 N O3 S
• Calculated formula: C15 H21 N O3 S
• SMILES: S(=O)(=O)(C1=N(=O)C(CC1(C)C)(C)C)c1ccc(cc1)C
• Title of publication: α-Organoelement Nitrones: Synthesis, Properties, and IR and13C NMR Spectral and X-ray Structural Characterization†
• Authors of publication: Voinov, Maxim A.; Shevelev, Tikhon G.; Rybalova, Tatyana V.; Gatilov, Yury V.; Pervukhina, Natalie V.; Burdukov, Aleksei B.; Grigor'ev, Igor A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1607
• a: 6.5914 ± 0.0009 Å
• b: 27.895 ± 0.004 Å
• c: 8.8022 ± 0.0012 Å
• α: 90°
• β: 92.128 ± 0.015°
• γ: 90°
• Cell volume: 1617.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No