Information card for entry 1520448

Structure parameters

• Formula: C16 H15 N O3 S2
• Calculated formula: C16 H15 N O3 S2
• SMILES: S1(=O)(=O)c2c(SC(=C\c3ccccc3)/N1C)cc(OC)cc2
• 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: 9.7686 ± 0.0008 Å
• b: 10.4236 ± 0.001 Å
• c: 16.0412 ± 0.0015 Å
• α: 90.974 ± 0.008°
• β: 91.846 ± 0.007°
• γ: 107.681 ± 0.008°
• Cell volume: 1554.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No