Information card for entry 7153707

Structure parameters

• Formula: C18 H18 Br3 N O3 S
• Calculated formula: C18 H18 Br3 N O3 S
• SMILES: BrC(Br)(Br)C(NS(=O)(=O)c1ccc(cc1)C)/C=C/c1ccccc1OC
• Title of publication: Synthesis of α-tribromomethylamines via Mg-mediated addition of bromoform to imines.
• Authors of publication: Gopi, Elumalai; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2769 - 2777
• a: 10.212 ± 0.003 Å
• b: 11.258 ± 0.003 Å
• c: 17.747 ± 0.004 Å
• α: 90°
• β: 98.985 ± 0.004°
• γ: 90°
• Cell volume: 2015.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No