Information card for entry 1553749

Structure parameters

• Formula: C15 H13 N O4 S2
• Calculated formula: C15 H13 N O4 S2
• SMILES: S1(=O)(=O)N(/C(=C/S(=O)(=O)c2ccccc2)c2c1cccc2)C
• Title of publication: Generation of benzosultams via a radical process with the insertion of sulfur dioxide
• Authors of publication: Zhou, Kaida; Xia, Hongguang; Wu, Jie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1121
• a: 8.151 ± 0.01 Å
• b: 8.239 ± 0.009 Å
• c: 22.94 ± 0.03 Å
• α: 90°
• β: 100.06 ± 0.02°
• γ: 90°
• Cell volume: 1517 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1152
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No