Information card for entry 1520446

Structure parameters

• Formula: C16 H15 N O2 S2
• Calculated formula: C16 H15 N O2 S2
• SMILES: S1c2c(S(=O)(=O)N(/C1=C/c1ccccc1)C)ccc(c2)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: 18.773 ± 0.002 Å
• b: 7.8448 ± 0.0005 Å
• c: 20.3148 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2991.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No