Information card for entry 1519630

Structure parameters

• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: c1(cnc2ccccc2c1C)NS(=O)(=O)c1ccccc1
• 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: 11.225 ± 0.0018 Å
• b: 13.361 ± 0.002 Å
• c: 11.0143 ± 0.0018 Å
• α: 90°
• β: 118.102 ± 0.002°
• γ: 90°
• Cell volume: 1457.2 ± 0.4 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: 0.0598
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No