Information card for entry 7154091

Structure parameters

• Formula: C33 H34 F N3 Ni O3
• Calculated formula: C33 H34 F N3 Ni O3
• SMILES: [Ni]123[N]([C@](C(=O)O1)(CCCC=C)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: 11.823 ± 0.0015 Å
• b: 25.123 ± 0.003 Å
• c: 9.6587 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2868.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No