Information card for entry 7120885

Structure parameters

• Formula: C25 H20 Br N O3 S
• Calculated formula: C25 H20 Br N O3 S
• SMILES: Brc1cc2c(n3c(c2c2ccccc2)c2c(cccc2)C(C3=O)(CS(=O)(=O)C)C)cc1
• Title of publication: Alkyl radical triggered in situ SO2-capture cascades
• Authors of publication: Su, Xiaolong; Huang, Honggui; Hong, Wei; Cui, Jianchao; Yu, Menglin; Li, Yi
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 9.236 ± 0.0013 Å
• b: 23.305 ± 0.002 Å
• c: 10.001 ± 0.0014 Å
• α: 90°
• β: 100.675 ± 0.014°
• γ: 90°
• Cell volume: 2115.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.185
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No