Information card for entry 4123435

Structure parameters

• Formula: C19 H17 N O5 S3
• Calculated formula: C19 H17 N O5 S3
• SMILES: s1c(cc(c1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C)C(=O)C
• Title of publication: Catalytic C-h imidation of aromatic cores of functional molecules: ligand-accelerated cu catalysis and application to materials- and biology-oriented aromatics.
• Authors of publication: Kawakami, Takahiro; Murakami, Kei; Itami, Kenichiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2460 - 2463
• a: 8.337 ± 0.0011 Å
• b: 11.6192 ± 0.0018 Å
• c: 11.8076 ± 0.0016 Å
• α: 113.145 ± 0.003°
• β: 93.8535 ± 0.0006°
• γ: 110.66 ± 0.002°
• Cell volume: 955.5 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No