Information card for entry 1519629

Structure parameters

• Formula: C21 H26 N2 O2 S
• Calculated formula: C21 H26 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(/Nc1ccccc1)C1CCCCCC1)c1ccc(cc1)C
• Title of publication: Synthesis of 3-Sulfonylamino Quinolines from 1-(2-Aminophenyl) Propargyl Alcohols through a Ag(I)-Catalyzed Hydroamination, (2 + 3) Cycloaddition, and an Unusual Strain-Driven Ring Expansion.
• Authors of publication: Kumar, Yalla Kiran; Kumar, Gadi Ranjith; Reddy, Thota Jagadeshwar; Sridhar, Balasubramanian; Reddy, Maddi Sridhar
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2226 - 2229
• a: 7.3915 ± 0.0012 Å
• b: 13.779 ± 0.002 Å
• c: 19.135 ± 0.003 Å
• α: 90°
• β: 93.863 ± 0.003°
• γ: 90°
• Cell volume: 1944.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No