Information card for entry 1502510

Structure parameters

• Formula: C22 H24 F N O2 S Si
• Calculated formula: C22 H24 F N O2 S Si
• SMILES: Fc1cc2c(c3CN(Cc3cc2cc1)S(=O)(=O)c1ccc(cc1)C)[Si](C)(C)C
• Title of publication: Dehydrogenative Diels-Alder reaction.
• Authors of publication: Ozawa, Takuya; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5390 - 5393
• a: 18.035 ± 0.003 Å
• b: 10.731 ± 0.0015 Å
• c: 11.3278 ± 0.0015 Å
• α: 90°
• β: 101.024 ± 0.002°
• γ: 90°
• Cell volume: 2151.9 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No