Information card for entry 4025989

Structure parameters

• Formula: C31 H30 F3 N3 Ni O3
• Calculated formula: C31 H30 F3 N3 Ni O3
• SMILES: [Ni]123N(C(=O)[C@H]4[N]2(CCC4)Cc2ccccc2)c2ccccc2C(=[N]3[C@H](C(=O)O1)CCCC(F)(F)F)c1ccccc1
• Title of publication: Asymmetric Synthesis of Sterically and Electronically Demanding Linear ω-Trifluoromethyl Containing Amino Acids via Alkylation of Chiral Equivalents of Nucleophilic Glycine and Alanine
• Authors of publication: Jiang Wang; Daizong Lin; Shengbin Zhou; Xiao Ding; Vadim A. Soloshonok; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 684 - 687
• a: 11.393 ± 0.002 Å
• b: 22.375 ± 0.004 Å
• c: 11.623 ± 0.002 Å
• α: 90°
• β: 103.254 ± 0.003°
• γ: 90°
• Cell volume: 2884 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No