Information card for entry 4518711

Structure parameters

• Formula: C25 H21 N O2
• Calculated formula: C25 H21 N O2
• Title of publication: Gold(I)-Catalyzed Synthesis of 3-Sulfenyl Pyrroles and Indoles by a Regioselective Annulation of Alkynyl Thioethers
• Authors of publication: Simm, Peter E.; Sekar, Prakash; Richardson, Jeffery; Davies, Paul W.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 6357 - 6362
• a: 19.2387 ± 0.0009 Å
• b: 12.2869 ± 0.0002 Å
• c: 10.5907 ± 0.0005 Å
• α: 90°
• β: 130.407 ± 0.007°
• γ: 90°
• Cell volume: 1906.3 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No