Information card for entry 7154087

Structure parameters

• Formula: C28 H26 Cl2 F N3 Ni O3
• Calculated formula: C28 H26 Cl2 F N3 Ni O3
• SMILES: [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(CCC3)Cc2c(F)cccc2)cccc4)c2ccccc2)CC(=O)O1.C(Cl)Cl
• Title of publication: Robust asymmetric synthesis of unnatural alkenyl amino acids for conformationally constrained α-helix peptides.
• Authors of publication: Aillard, Boris; Robertson, Naomi S.; Baldwin, Adam R.; Robins, Siobhan; Jamieson, Andrew G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 43
• Pages of publication: 8775 - 8782
• a: 9.38 ± 0.007 Å
• b: 16.703 ± 0.012 Å
• c: 16.766 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2627 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1947
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No