Information card for entry 7158099

Structure parameters

• Chemical name: Ethyl 6-bromo-4,7-dimethyl-2-phenyl-1H-indole-3-carboxylate
• Formula: C19 H18 Br N O2
• Calculated formula: C19 H18 Br N O2
• Title of publication: Base-promoted, CBr₄-mediated tandem bromination/intramolecular Friedel-Crafts alkylation of N-aryl enamines: a facile access to 1H- and 3H-indoles.
• Authors of publication: Zhao, Lan; Qiu, Changfu; Zhao, Lixin; Yin, Guangwei; Li, Fangyi; Wang, Chunhua; Li, Zheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 5377 - 5382
• a: 12.1783 ± 0.0002 Å
• b: 7.56305 ± 0.00018 Å
• c: 17.6627 ± 0.0003 Å
• α: 90°
• β: 90.5451 ± 0.0016°
• γ: 90°
• Cell volume: 1626.75 ± 0.05 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No