Information card for entry 4132171

Structure parameters

• Formula: C25 H26 N2 O3 S
• Calculated formula: C25 H26 N2 O3 S
• Title of publication: C(alkenyl)-H Activation via Six-Membered Palladacycles: Catalytic 1,3-Diene Synthesis.
• Authors of publication: Liu, Mingyu; Yang, Pusu; Karunananda, Malkanthi K.; Wang, Yanyan; Liu, Peng; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5805 - 5813
• a: 8.9529 ± 0.0011 Å
• b: 24.098 ± 0.003 Å
• c: 20.991 ± 0.002 Å
• α: 90°
• β: 93.228 ± 0.004°
• γ: 90°
• Cell volume: 4521.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No