Information card for entry 1554907

Structure parameters

• Formula: C28 H36 N2 O10 Pd3
• Calculated formula: C28 H36 N2 O10 Pd3
• SMILES: c12c(cccc1)CO[N]([Pd]12[O]=C(O[Pd]2([O]=C(O[Pd]3(c4c(cccc4)CO[N]3=C(C)C)[O]=C(O2)C)C)[O]=C(O1)C)C)=C(C)C
• Title of publication: Direct ortho-C-H functionalization of aromatic alcohols masked by acetone oxime ether via exo-palladacycle.
• Authors of publication: Guo, Kun; Chen, Xiaolan; Guan, Mingyu; Zhao, Yingsheng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1802 - 1805
• a: 8.2684 ± 0.0004 Å
• b: 13.1049 ± 0.0005 Å
• c: 14.9823 ± 0.0006 Å
• α: 90°
• β: 98.209 ± 0.004°
• γ: 90°
• Cell volume: 1606.8 ± 0.12 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 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: 0.0367
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No