Information card for entry 4029653

Structure parameters

• Formula: C43 H49 Cl3 N5 Na O6
• Calculated formula: C43 H49 Cl3 N5 Na O6
• SMILES: [Na]1234(Cl)[O]5CC[N]4(Cc4cc(C#Cc6c(NC(=O)Nc7c(cc(C#N)cc7)C#CC(O)(CC(C)C)C)ccc(c6)C#N)ccc4)CC[O]3CC[O]2CC[O]1CC5.ClCCl
• Title of publication: Synthetic K+/Cl—Selective Symporter across a Phospholipid Membrane
• Authors of publication: Lee, Jung Ha; Lee, Ji Hyun; Choi, Ye Rin; Kang, Philjae; Choi, Moon-Gun; Jeong, Kyu-Sung
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6403
• a: 12.3245 ± 0.0005 Å
• b: 12.522 ± 0.0006 Å
• c: 16.8567 ± 0.0008 Å
• α: 99.594 ± 0.0014°
• β: 110.951 ± 0.0013°
• γ: 104.075 ± 0.0014°
• Cell volume: 2262.27 ± 0.18 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No