Information card for entry 1553748

Structure parameters

• Formula: C15 H13 N O4 S2
• Calculated formula: C15 H13 N O4 S2
• SMILES: S(=O)(=O)(/C=C1\N(S(=O)(=O)c2c1cccc2)C)c1ccccc1
• 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: 7.6834 ± 0.0016 Å
• b: 8.0281 ± 0.0017 Å
• c: 12.554 ± 0.003 Å
• α: 85.471 ± 0.003°
• β: 73.42 ± 0.003°
• γ: 74.044 ± 0.003°
• Cell volume: 713.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0534
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No