Information card for entry 1542582

Structure parameters

• Chemical name: (S)-({2-[1-(benzyl)pyrrolidine-2-carboxamide]-phenyl}phenylmethylene)-(S)-pentenylglycinato-N,N',N?,O}nickel(II)
• Formula: C32 H33 N3 Ni O3
• Calculated formula: C32 H33 N3 Ni O3
• Title of publication: Hydrocarbon constrained peptides ‒ understanding preorganisation and binding affinity
• Authors of publication: Miles, Jennifer A.; Yeo, David J.; Rowell, Philip; Rodriguez-Marin, Silvia; Pask, Christopher M.; Warriner, Stuart L.; Edwards, Thomas A.; Wilson, Andrew J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3694
• a: 11.0798 ± 0.00008 Å
• b: 21.9977 ± 0.00013 Å
• c: 11.88015 ± 0.00009 Å
• α: 90°
• β: 102.003 ± 0.0007°
• γ: 90°
• Cell volume: 2832.25 ± 0.03 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No