Information card for entry 1546982

Structure parameters

• Formula: C32 H35 N3 Ni O3
• Calculated formula: C32 H35 N3 Ni O3
• SMILES: [Ni]123[N]([C@](C(=O)O1)(CC(C)C)C)=C(c1c(N2C(=O)[C@H]2[N]3(CCC2)Cc2ccccc2)cccc1)c1ccccc1
• Title of publication: Synthetic Modification within the "RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.
• Authors of publication: McKinnie, Shaun M. K.; Wang, Wang; Fischer, Conrad; McDonald, Tyler; Kalin, Kevin R.; Iturrioz, Xavier; Llorens-Cortes, Catherine; Oudit, Gavin Y.; Vederas, John C.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• Journal volume: 60
• Journal issue: 14
• Pages of publication: 6408 - 6427
• a: 11.1064 ± 0.0003 Å
• b: 21.5351 ± 0.0006 Å
• c: 12.1674 ± 0.0003 Å
• α: 90°
• β: 105.031 ± 0.0009°
• γ: 90°
• Cell volume: 2810.6 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0213
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No