Information card for entry 4033538

Structure parameters

• Formula: C20 H14 N2 O4 S
• Calculated formula: C20 H14 N2 O4 S
• SMILES: S1(=O)(=O)Oc2c(C(=N1)c1c(NC(=O)c3ccccc3)cccc1)cccc2
• 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: 9.235 ± 0.0019 Å
• b: 9.804 ± 0.002 Å
• c: 9.895 ± 0.002 Å
• α: 100.762 ± 0.002°
• β: 91.839 ± 0.002°
• γ: 103.357 ± 0.002°
• Cell volume: 853.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0388
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No