Information card for entry 2244114

Structure parameters

• Chemical name: <i>rac</i>-2-[7-Methyl-4-(4-methylphenyl)-4-(phenylimino)-6,6-bis(propan-2-yl)-3-oxa-4λ^6^-thia-5-aza-6-silaoct-4-en-1-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
• Formula: C32 H41 N3 O3 S Si
• Calculated formula: C32 H41 N3 O3 S Si
• SMILES: S(OCCN1C(=O)c2c(C1=O)cccc2)(=Nc1ccccc1)(=N[Si](C(C)C)(C(C)C)C(C)C)c1ccc(cc1)C
• Title of publication: Synthesis and crystal structure of <i>rac</i>-2-(1,3-dioxoisoindolin-2-yl)ethyl 4-methyl-<i>N</i>-phenyl-<i>N</i>'-(triisopropylsilyl)benzenesulfondiimidoate: the first member of a new substance class
• Authors of publication: Friedrich, Erik; Heinrich, Timo; Rosenberger, Lara; Krier, Mireille; Marek, Stephanie; Reggelin, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 8.6752 ± 0.0002 Å
• b: 8.8765 ± 0.0002 Å
• c: 20.2299 ± 0.0006 Å
• α: 78.107 ± 0.002°
• β: 87.922 ± 0.002°
• γ: 89.512 ± 0.002°
• Cell volume: 1523.37 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes