Information card for entry 4038214

Structure parameters

• Common name: ns04a
• Formula: C12 H14 N2 O4 S
• Calculated formula: C12 H14 N2 O4 S
• 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: 7.1584 ± 0.0004 Å
• b: 8.4697 ± 0.0004 Å
• c: 21.076 ± 0.0011 Å
• α: 90°
• β: 94.45 ± 0.002°
• γ: 90°
• Cell volume: 1273.98 ± 0.11 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No