Information card for entry 7153027

Structure parameters

• Common name: Benzofuran
• Chemical name: 3-amino-6,7-dichloro-5-hydroxybenzofuran-2,4-dicarbonitrile
• Formula: C12 H6 Cl2 N4 O2
• Calculated formula: C12 H6 Cl2 N4 O2
• SMILES: c1(c(c2c(c(c(c(c2o1)Cl)Cl)O)C#N)N)C#N.C(#N)C
• Title of publication: Diversity-oriented general protocol for the synthesis of privileged oxygen scaffolds: pyrones, coumarins, benzocoumarins and naphthocoumarins.
• Authors of publication: Goel, Atul; Taneja, Gaurav; Raghuvanshi, Ashutosh; Kant, Ruchir; Maulik, Prakas R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5239 - 5253
• a: 20.542 ± 0.002 Å
• b: 7.512 ± 0.001 Å
• c: 18.182 ± 0.002 Å
• α: 90°
• β: 109.593 ± 0.001°
• γ: 90°
• Cell volume: 2643.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No