Information card for entry 1529193

Structure parameters

• Formula: C23 H20 Br N O2
• Calculated formula: C23 H20 Br N O2
• SMILES: Brc1ccc(n2c(c(c3c2C=CCC3)C(=O)OCC)c2ccccc2)cc1
• Title of publication: Three-Component Cascade Reactions with 2,3-Diketoesters: A Novel Metal-Free Synthesis of 5-Vinyl-pyrrole and 4-Hydroxy-indole Derivatives.
• Authors of publication: Sha, Qiang; Arman, Hadi; Doyle, Michael P.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3876 - 3879
• a: 9.823 ± 0.002 Å
• b: 10.177 ± 0.002 Å
• c: 11.186 ± 0.002 Å
• α: 92.48 ± 0.03°
• β: 113.89 ± 0.03°
• γ: 100.8 ± 0.03°
• Cell volume: 995.5 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0547
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No