Information card for entry 4030581

Structure parameters

• Formula: C22 H30 N2 O2 S
• Calculated formula: C22 H30 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(/N(C(C)C)C(C)C)Cc1ccc(C)cc1)c1ccc(cc1)C
• Title of publication: Cu-Catalyzed Aerobic Oxidative Three-Component Coupling Route to N-Sulfonyl Amidines via an Ynamine Intermediate.
• Authors of publication: Kim, Jinho; Stahl, Shannon S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2448 - 2454
• a: 8.2615 ± 0.0004 Å
• b: 10.9454 ± 0.0009 Å
• c: 23.208 ± 0.002 Å
• α: 90°
• β: 97.076 ± 0.008°
• γ: 90°
• Cell volume: 2082.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0327
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No