Information card for entry 4029888

Structure parameters

• Common name: 3a
• Formula: C34 H30 Br N3 Ni O3
• Calculated formula: C34 H30 Br N3 Ni O3
• Title of publication: Asymmetric Synthesis of Chiral Heterocyclic Amino Acids via the Alkylation of the Ni(II) Complex of Glycine and Alkyl Halides.
• Authors of publication: Chen, Hui; Wang, Jiang; Zhou, Shengbin; Liu, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7872 - 7879
• a: 14.0105 ± 0.0008 Å
• b: 14.0105 ± 0.0008 Å
• c: 33.006 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6478.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No