Information card for entry 7157371

Structure parameters

• Common name: pyrrole
• Chemical name: 1-(5-(1H-benzo[d][1,2,3]triazole-1-carbonyl)-4-(4-bromophenyl)-2-methyl-1H-pyrrol-3-yl)ethan-1-one
• Formula: C20 H15 Br N4 O2
• Calculated formula: C20 H15 Br N4 O2
• SMILES: Brc1ccc(c2c(c([nH]c2C(=O)n2nnc3c2cccc3)C)C(=O)C)cc1
• Title of publication: 1-(2H-Azirine-2-carbonyl)benzotriazoles: building blocks for the synthesis of pyrrole-containing heterocycles.
• Authors of publication: Galenko, Ekaterina E.; Shakirova, Firuza M.; Bodunov, Vladimir A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2283 - 2296
• a: 16.093 ± 0.0001 Å
• b: 13.1541 ± 0.0001 Å
• c: 16.9863 ± 0.0001 Å
• α: 90°
• β: 99.884 ± 0.001°
• γ: 90°
• Cell volume: 3542.44 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0349
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No