Information card for entry 7056754

Structure parameters

• Formula: C22 H19 Br2 N O
• Calculated formula: C22 H19 Br2 N O
• SMILES: Br[C@@H]([C@@H](Br)c1ccccc1)C(=O)N(c1ccccc1)Cc1ccccc1.Br[C@H]([C@H](Br)c1ccccc1)C(=O)N(c1ccccc1)Cc1ccccc1
• Title of publication: Dibromination of alkenes with LiBr and H2O2 under mild conditions
• Authors of publication: Martins, Nayara Silva; Alberto, Eduardo E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 161
• a: 9.8099 ± 0.0005 Å
• b: 14.0372 ± 0.0007 Å
• c: 14.7788 ± 0.0011 Å
• α: 90°
• β: 90.878 ± 0.006°
• γ: 90°
• Cell volume: 2034.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No