Information card for entry 4125099

Structure parameters

• Formula: C18 H40 Li N5 O11
• Calculated formula: C18 H40 Li N5 O11
• SMILES: [O-]C(=O)C(NC(=O)[C@H]1N(CCC1)C(=O)C[C@H]([NH+]=C(N(C)C)N(C)C)C(=O)O[Li]([OH2])([OH2])[OH2])(C)C.O.O
• Title of publication: Distal Stereocontrol Using Guanidinylated Peptides as Multifunctional Ligands: Desymmetrization of Diarylmethanes via Ullman Cross-Coupling.
• Authors of publication: Kim, Byoungmoo; Chinn, Alex J.; Fandrick, Daniel R.; Senanayake, Chris H.; Singer, Robert A.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7939 - 7945
• a: 11.543 ± 0.0008 Å
• b: 7.5993 ± 0.0005 Å
• c: 14.3503 ± 0.001 Å
• α: 90°
• β: 99.189 ± 0.004°
• γ: 90°
• Cell volume: 1242.64 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No