Information card for entry 7151946

Structure parameters

• Common name: 3,5,6-Tribromo-N-methyl-1H-indole
• Chemical name: 3,5,6-Tribromo-N-methyl-1H-indole
• Formula: C9 H6 Br3 N
• Calculated formula: C9 H6 Br3 N
• SMILES: c1(c(cc2c(c1)n(cc2Br)C)Br)Br
• Title of publication: Regioselective dibromination of methyl indole-3-carboxylate and application in the synthesis of 5,6-dibromoindoles.
• Authors of publication: Parsons, Thomas B.; Ghellamallah, Cédric; Male, Louise; Spencer, Neil; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5021 - 5023
• a: 7.6033 ± 0.0004 Å
• b: 8.0327 ± 0.0004 Å
• c: 9.661 ± 0.0005 Å
• α: 68.061 ± 0.003°
• β: 66.835 ± 0.003°
• γ: 73.873 ± 0.003°
• Cell volume: 497.24 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No