Information card for entry 4087760

Structure parameters

• Formula: C15 H17 N3 O2 Pd
• Calculated formula: C15 H17 N3 O2 Pd
• SMILES: [Pd]12(N(c3n(=[O]1)cccc3)C(=O)C(C2)(C)C)[n]1ccccc1
• Title of publication: Palladium-Catalyzed Selective β-Arylation of Aliphatic Amides Using a Removable N,O-Bidentate Auxiliary
• Authors of publication: Zhang, Shou-Kun; Yang, Xin-Yan; Zhao, Xue-Mei; Li, Peng-Xiang; Niu, Jun-Long; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4331
• a: 9.3447 ± 0.0013 Å
• b: 16.9532 ± 0.0017 Å
• c: 10.208 ± 0.0012 Å
• α: 90°
• β: 110.152 ± 0.015°
• γ: 90°
• Cell volume: 1518.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No