Information card for entry 4518795

Structure parameters

• Common name: Hamada_GH60_14_09_17
• Formula: C20 H10 Cl N5
• Calculated formula: C20 H10 Cl N5
• SMILES: Clc1ccc(c2ccn3nc4c5ccccc5nc4nc3c2C#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: 16.516 ± 0.0013 Å
• b: 14.1547 ± 0.0011 Å
• c: 7.1025 ± 0.0007 Å
• α: 90°
• β: 91.122 ± 0.006°
• γ: 90°
• Cell volume: 1660.1 ± 0.2 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: 0.1315
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No