Information card for entry 7026387

Structure parameters

• Formula: C16 H19 N O5 Pd S
• Calculated formula: C16 H19 N O5 Pd S
• SMILES: [Pd]1(c2c(NC(=[O]1)C)ccc(c2)C)(OS(=O)(=O)c1ccc(cc1)C)[OH2]
• Title of publication: Anilide activation of adjacent C-H bonds in the palladium-catalysed Fujiwara-Moritani reaction.
• Authors of publication: Rauf, Waqar; Thompson, Amber L.; Brown, John M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10414 - 10421
• a: 14.807 ± 0.0005 Å
• b: 7.0603 ± 0.0002 Å
• c: 16.5075 ± 0.0006 Å
• α: 90°
• β: 106.099 ± 0.0016°
• γ: 90°
• Cell volume: 1658.05 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No