Information card for entry 1520698

Structure parameters

• Formula: C27 H21 N O S
• Calculated formula: C27 H21 N O S
• Title of publication: RhI/RhIIIcatalyst-controlled divergent aryl/heteroaryl C‒H bond functionalization of picolinamides with alkynes
• Authors of publication: Martínez, Ángel Manu; Echavarren, Javier; Alonso, Inés; Rodríguez, Nuria; Gómez Arrayás, Ramón; Carretero, Juan C.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5802
• a: 11.5129 ± 0.0003 Å
• b: 21.7914 ± 0.0005 Å
• c: 17.1772 ± 0.0005 Å
• α: 90°
• β: 98.718 ± 0.002°
• γ: 90°
• Cell volume: 4259.66 ± 0.19 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: 0.0747
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No