Information card for entry 4033721

Structure parameters

• Formula: C19 H16 N2 O3 S
• Calculated formula: C19 H16 N2 O3 S
• SMILES: S(=O)(=O)(c1c(CNC(=O)c2ncccc2)cccc1)c1ccccc1
• Title of publication: Pd(II)-Catalyzed Direct Sulfonylation of Benzylamines Using Sodium Sulfinates.
• Authors of publication: Karmakar, Ujjwal; Samanta, Rajarshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2850 - 2861
• a: 10.078 ± 0.002 Å
• b: 12.77 ± 0.003 Å
• c: 14.077 ± 0.003 Å
• α: 90 ± 0.03°
• β: 107.55 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1727.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No