Information card for entry 1529452

Structure parameters

• Formula: C10 H7 Br I N
• Calculated formula: C10 H7 Br I N
• SMILES: c1cccn1c1ccc(c(c1)I)Br
• Title of publication: Deproto-metallation of N-arylated pyrroles and indoles using a mixed lithium-zinc base and regioselectivity-computed CH acidity relationship.
• Authors of publication: Messaoud, Mohamed Yacine Ameur; Bentabed-Ababsa, Ghenia; Hedidi, Madani; Derdour, Aïcha; Chevallier, Floris; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Picot, Laurent; Thiéry, Valérie; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 1475 - 1485
• a: 10.0665 ± 0.0005 Å
• b: 5.9895 ± 0.0004 Å
• c: 17.5155 ± 0.001 Å
• α: 90°
• β: 103.942 ± 0.003°
• γ: 90°
• Cell volume: 1024.96 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No