Information card for entry 4035454

Structure parameters

• Formula: C20 H14 N2 O3 S
• Calculated formula: C20 H14 N2 O3 S
• SMILES: S1(=O)(=O)N=C(c2ccccc12)c1c(NC(=O)c2ccccc2)cccc1
• Title of publication: Ir(III)/MPAA-Catalyzed Mild and Selective C-H Amidation of N-Sulfonyl Ketimines: Access To Benzosultam-Fused Quinazolines/Quinazolinones.
• Authors of publication: Mishra, Aniket; Mukherjee, Upasana; Vats, Tripta Kumari; Deb, Indubhusan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3756 - 3767
• a: 15.368 ± 0.004 Å
• b: 14.888 ± 0.004 Å
• c: 7.803 ± 0.002 Å
• α: 90°
• β: 102.365 ± 0.003°
• γ: 90°
• Cell volume: 1743.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No