Information card for entry 1553236

Structure parameters

• Formula: C16 H14 Br N O3 S
• Calculated formula: C16 H14 Br N O3 S
• SMILES: BrC(C)C(c1ccccc1)N1C(=O)c2c(cccc2)S1(=O)=O
• 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: 8.3045 ± 0.0015 Å
• b: 9.415 ± 0.002 Å
• c: 11.19 ± 0.002 Å
• α: 87.089 ± 0.01°
• β: 73.797 ± 0.009°
• γ: 70.74 ± 0.07°
• Cell volume: 792.3 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No