Information card for entry 7026385

Structure parameters

• Formula: C13 H16 N2 O3 Pd
• Calculated formula: C13 H16 N2 O3 Pd
• SMILES: [Pd]1(c2cc(ccc2NC(=[O]1)C)C)(OC(=O)C)[N]#CC
• 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: 7.7689 ± 0.0003 Å
• b: 9.4176 ± 0.0005 Å
• c: 10.9474 ± 0.0006 Å
• α: 90.718 ± 0.002°
• β: 107.538 ± 0.002°
• γ: 114.239 ± 0.002°
• Cell volume: 687.8 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No