Information card for entry 1519631

Structure parameters

• Formula: C17 H16 N2 O2 S
• Calculated formula: C17 H16 N2 O2 S
• SMILES: c1(cnc2ccccc2c1C)NS(=O)(=O)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: 8.9148 ± 0.0006 Å
• b: 16.7339 ± 0.0011 Å
• c: 10.5655 ± 0.0007 Å
• α: 90°
• β: 95.855 ± 0.001°
• γ: 90°
• Cell volume: 1567.93 ± 0.18 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: 0.0436
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No