Information card for entry 4036163

Structure parameters

• Formula: C33 H29 N3 Ni O3
• Calculated formula: C33 H29 N3 Ni O3
• SMILES: [Ni]123N(C(=O)[C@H]4[N]1(CCC4)Cc1ccccc1)c1c(C(=[N]3[C@H](C(=O)O2)c2ccccc2)c2ccccc2)cccc1.[Ni]123N(C(=O)[C@@H]4[N]1(CCC4)Cc1ccccc1)c1c(C(=[N]3[C@@H](C(=O)O2)c2ccccc2)c2ccccc2)cccc1
• Title of publication: Stereoselective Synthesis of Arylglycine Derivatives via Palladium-Catalyzed α-Arylation of a Chiral Nickel(II) Glycinate.
• Authors of publication: Zhang, Fan; Sun, Hengzhi; Song, Zhuang; Zhou, Shuxi; Wen, Xiaoan; Xu, Qing-Long; Sun, Hongbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4459 - 4464
• a: 12.65 ± 0.003 Å
• b: 9.735 ± 0.0019 Å
• c: 23.36 ± 0.005 Å
• α: 90°
• β: 101.6 ± 0.03°
• γ: 90°
• Cell volume: 2818 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No