Information card for entry 7157909

Structure parameters

• Chemical name: 8''-chloro-6'',9''-dimethoxy-8-(trifluoromethyl)-[7,7''-bipyrido[1,2-a]benzimidazole]-6,9-dione
• Formula: C25 H22 Cl F3 N4 O4
• Calculated formula: C25 H22 Cl F3 N4 O4
• SMILES: Clc1c(C2=C(C(=O)c3n4c(nc3C2=O)CCCC4)C(F)(F)F)c(OC)c2nc3n(c2c1OC)CCCC3
• Title of publication: Ring-fused dimethoxybenzimidazole-benzimidazolequinone (DMBBQ): tunable halogenation and quinone formation using NaX/Oxone.
• Authors of publication: Conboy, Darren; Kielty, Patrick; Bear, Joseph C.; Cockcroft, Jeremy K.; Farràs, Pau; McArdle, Patrick; Singer, Richard J.; Smith, Dennis A.; Aldabbagh, Fawaz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2716 - 2724
• a: 16.9129 ± 0.0003 Å
• b: 16.433 ± 0.0002 Å
• c: 8.5648 ± 0.0002 Å
• α: 90°
• β: 104.382 ± 0.002°
• γ: 90°
• Cell volume: 2305.81 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No