Information card for entry 7157908

Structure parameters

• Formula: C20 H18 Cl2 N4 O4
• Calculated formula: C20 H18 Cl2 N4 O4
• SMILES: ClCc1nc2c(n1C)c(OC)cc(c2OC)C1=CC(=O)c2n(c(nc2C1=O)CCl)C
• 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: 10.721 ± 0.0007 Å
• b: 14.6163 ± 0.0011 Å
• c: 12.7288 ± 0.0011 Å
• α: 90°
• β: 97.406 ± 0.007°
• γ: 90°
• Cell volume: 1978 ± 0.3 ų
• Cell temperature: 299 ± 0.1 K
• Ambient diffraction temperature: 299 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No