Information card for entry 1502511

Structure parameters

• Formula: C23 H27 N O3 S Si
• Calculated formula: C23 H27 N O3 S Si
• SMILES: N1(Cc2c(c3cc(OC)ccc3cc2C1)[Si](C)(C)C)S(=O)(=O)c1ccc(cc1)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: 18.3078 ± 0.0013 Å
• b: 10.835 ± 0.0008 Å
• c: 11.5876 ± 0.0008 Å
• α: 90°
• β: 103.219 ± 0.001°
• γ: 90°
• Cell volume: 2237.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No