Information card for entry 7159884

Structure parameters

• Formula: C19 H16 N2 O3 S
• Calculated formula: C19 H16 N2 O3 S
• SMILES: S1(=O)(=NC2=C(c3c1ccc(c3)C)C(=O)N(C2=O)Cc1ccccc1)C
• Title of publication: A rhodium-catalyzed cascade C-H activation/annulation strategy for the expeditious assembly of pyrrolidinedione-fused 1,2-benzothiazines.
• Authors of publication: Wu, Yinsong; Shi, Guanghao; Liu, Yanan; Kong, Yangzilin; Wu, Mengdi; Wang, Demao; Wu, Xiaobing; Shang, Yongjia; He, Xinwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 17
• Pages of publication: 3523 - 3532
• a: 11.45 ± 0.02 Å
• b: 8.899 ± 0.016 Å
• c: 17.03 ± 0.03 Å
• α: 90°
• β: 101.8 ± 0.03°
• γ: 90°
• Cell volume: 1699 ± 5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No