Information card for entry 4026098

Structure parameters

• Formula: C28 H27 N3 Ni O3 S
• Calculated formula: C28 H27 N3 Ni O3 S
• SMILES: [Ni]123[N](=C(c4c(N2C(=O)[C@H]2[N]1(Cc1c(SC)cccc1)CCC2)cccc4)c1ccccc1)CC(=O)O3
• Title of publication: Enhanced Stereoselectivity of a Cu(II) Complex Chiral Auxiliary in the Synthesis of Fmoc-l-γ-carboxyglutamic Acid
• Authors of publication: Daniel J. Smith; Glenn P. A. Yap; James A. Kelley; Joel P. Schneider
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1513 - 1520
• a: 10.428 ± 0.005 Å
• b: 8.062 ± 0.004 Å
• c: 29.581 ± 0.008 Å
• α: 90°
• β: 96.108 ± 0.008°
• γ: 90°
• Cell volume: 2472.8 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1123
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No