Information card for entry 4038210

Structure parameters

• Common name: 458a
• Formula: C23 H26 N4 O3 S
• Calculated formula: C23 H26 N4 O3 S
• SMILES: S(=O)([O-])(=Nc1ccncc1)c1ccc(OC)cc1.n1(c[n+](c2c1cccc2)CC)CC
• Title of publication: Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
• Authors of publication: Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.9827 ± 0.0009 Å
• b: 9.639 ± 0.0007 Å
• c: 18.4664 ± 0.0015 Å
• α: 90°
• β: 90.582 ± 0.003°
• γ: 90°
• Cell volume: 2132.8 ± 0.3 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No