Information card for entry 4032406

Structure parameters

• Formula: C22 H17 N3 O5 S2
• Calculated formula: C22 H17 N3 O5 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)c1cccn(c2ncccc2)c1=O)c1ccccc1
• Title of publication: Rhodium(III)-Catalyzed C6-Selective Arylation of 2-Pyridones and Related Heterocycles Using Quinone Diazides: Syntheses of Heteroarylated Phenols.
• Authors of publication: Das, Debapratim; Poddar, Puja; Maity, Saurabh; Samanta, Rajarshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3612 - 3621
• a: 9.1195 ± 0.0006 Å
• b: 27.0857 ± 0.0019 Å
• c: 8.3832 ± 0.0006 Å
• α: 90°
• β: 101.196 ± 0.002°
• γ: 90°
• Cell volume: 2031.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No