Information card for entry 7151943

Structure parameters

• Common name: 1-tert-Butyl-3-methyl 5,6-dibromo-1H-indole-1,3-dicarboxylate
• Chemical name: 1-tert-Butyl-3-methyl 5,6-dibromo-1H-indole-1,3-dicarboxylate
• Formula: C15 H15 Br2 N O4
• Calculated formula: C15 H15 Br2 N O4
• SMILES: c1(c(cc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)OC)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: 7.0596 ± 0.0003 Å
• b: 10.693 ± 0.0004 Å
• c: 11.4729 ± 0.0004 Å
• α: 96.062 ± 0.002°
• β: 94.194 ± 0.002°
• γ: 106.037 ± 0.002°
• Cell volume: 822.95 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No