Information card for entry 7154088

Structure parameters

• Formula: C30 H30 Cl4 F N3 Ni O3
• Calculated formula: C28 H26 F N3 Ni O3
• SMILES: [Ni]123[N]([C@H](C(=O)O1)C)=C(c1ccccc1N2C(=O)[C@H]1[N]3(CCC1)Cc1c(F)cccc1)c1ccccc1
• 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: 9.1183 ± 0.0019 Å
• b: 14.255 ± 0.003 Å
• c: 23.374 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3038.2 ± 1.1 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: 0.1159
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No