Information card for entry 4038217

Structure parameters

• Common name: 482saccH
• Formula: C14 H15 N3 O3 S2
• Calculated formula: C14 H15 N3 O3 S2
• SMILES: C1(=NS(=O)(=O)c2c1cccc2)Nc1ccncc1.CS(C)=O
• 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: 22.0954 ± 0.0014 Å
• b: 8.0559 ± 0.0006 Å
• c: 16.8525 ± 0.0011 Å
• α: 90°
• β: 90.975 ± 0.002°
• γ: 90°
• Cell volume: 2999.3 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No