Information card for entry 1553234

Structure parameters

• Formula: C13 H14 Br N O3 S
• Calculated formula: C13 H14 Br N O3 S
• SMILES: Br[C@@H]1[C@@H](N2S(=O)(=O)c3c(C2=O)cccc3)CCCC1.Br[C@H]1[C@H](N2S(=O)(=O)c3c(C2=O)cccc3)CCCC1
• 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: 7.8592 ± 0.0017 Å
• b: 9.0905 ± 0.0018 Å
• c: 9.748 ± 0.002 Å
• α: 79.19 ± 0.007°
• β: 89.1 ± 0.008°
• γ: 77.31 ± 0.006°
• Cell volume: 667.1 ± 0.2 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: 0.0271
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No