Information card for entry 1519622

Structure parameters

• Formula: C22 H18 Cl N O3 Pd
• Calculated formula: C22 H18 Cl N O3 Pd
• SMILES: C12c3c(cccc3c3ccccc13)[Pd]1(Cl)[N](=Cc3c(cccc3OC)[O]1C)O2
• Title of publication: Catalytic Ortho-Acetoxylation of Masked Benzyl Alcohols via an Exo-Directing Mode.
• Authors of publication: Ren, Zhi; Schulz, Jonathan E.; Dong, Guangbin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2696 - 2699
• a: 19.306 ± 0.008 Å
• b: 4.5687 ± 0.0019 Å
• c: 22.128 ± 0.009 Å
• α: 90°
• β: 103.674 ± 0.008°
• γ: 90°
• Cell volume: 1896.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No