Information card for entry 1553235

Structure parameters

• Formula: C16 H14 Br N O3 S
• Calculated formula: C16 H14 Br N O3 S
• SMILES: BrCC(OC1=NS(=O)(=O)c2c1cccc2)c1ccc(cc1)C
• Title of publication: Visible-light promoted intermolecular halofunctionalization of alkenes with N-halogen saccharins
• Authors of publication: Song, Lu; Luo, Sanzhong; Cheng, Jin-Pei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 447
• a: 11.83 ± 0.002 Å
• b: 9.2659 ± 0.0019 Å
• c: 14.59 ± 0.003 Å
• α: 90°
• β: 97.6 ± 0.03°
• γ: 90°
• Cell volume: 1585.2 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0436
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No