Information card for entry 1520450

Structure parameters

• Formula: C17 H17 N O2 S2
• Calculated formula: C17 H17 N O2 S2
• SMILES: S1c2cc(ccc2S(=O)(=O)N(CC\1=C/c1ccccc1)C)C
• Title of publication: Use of Elemental Sulfur or Selenium in a Novel One-Pot Copper-Catalyzed Tandem Cyclization of Functionalized Ynamides Leading to Benzosultams.
• Authors of publication: Siva Reddy, Alla; Kumara Swamy, K. C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2996 - 2999
• a: 6.63588 ± 0.00015 Å
• b: 12.9255 ± 0.0003 Å
• c: 19.0476 ± 0.0004 Å
• α: 90°
• β: 93.665 ± 0.002°
• γ: 90°
• Cell volume: 1630.41 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No