Information card for entry 4518797

Structure parameters

• Common name: Hamada_GH64C_27_09_17
• Formula: C20 H10 Br N5
• Calculated formula: C20 H10 Br N5
• SMILES: Brc1ccc(c2c(c3nc4nc5ccccc5c4nn3cc2)C#N)cc1
• Title of publication: TFA-catalyzed Q-Tube Reactor-Assisted Strategy for the Synthesis of Pyrido[1,2-<i>b</i>][1,2,4]triazine and Pyrido[1',2':2,3][1,2,4]triazino[5,6-<i>b</i>]indole Derivatives.
• Authors of publication: Ibrahim, Hamada Mohamed; Behbehani, Haider
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 16086 - 16099
• a: 16.8422 ± 0.0008 Å
• b: 14.1742 ± 0.0008 Å
• c: 7.0948 ± 0.0004 Å
• α: 90°
• β: 90.995 ± 0.004°
• γ: 90°
• Cell volume: 1693.45 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No