Information card for entry 1520449

Structure parameters

• Formula: C16 H15 N O2 S Se
• Calculated formula: C16 H15 N O2 S Se
• SMILES: [Se]1C(=C\c2ccccc2)/N(S(=O)(=O)c2c1cc(cc2)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: 7.38023 ± 0.00019 Å
• b: 12.875 ± 0.0003 Å
• c: 31.8273 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3024.24 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No