Information card for entry 4121702

Structure parameters

• Formula: C21 H26 N2 O3 S
• Calculated formula: C21 H26 N2 O3 S
• SMILES: C1CCC(=C(\c2ccc(cc2)N(C)C)N(C)S(=O)(=O)c2ccc(cc2)C)\O1
• Title of publication: Regiocontrolled palladium-catalyzed arylative cyclizations of alkynols.
• Authors of publication: Fujino, Daishi; Yorimitsu, Hideki; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6255 - 6258
• a: 9.7792 ± 0.0003 Å
• b: 10.4539 ± 0.0003 Å
• c: 11.2183 ± 0.0003 Å
• α: 100.735 ± 0.0019°
• β: 103.186 ± 0.002°
• γ: 111.1 ± 0.0018°
• Cell volume: 995.25 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No