Information card for entry 4516076

Structure parameters

• Formula: C16 H10 F N O2
• Calculated formula: C16 H10 F N O2
• SMILES: o1c2c(c(C#N)c1c1ccc(F)cc1)cc(OC)cc2
• Title of publication: One-Pot Synthesis of 2-(Het)aryl/alkyl-3-cyanobenzofurans from 2-(2-Bromoaryl)-3-(het)aryl-3-(methylthio)acrylonitriles and Benzyl Carbamate.
• Authors of publication: Saraiah, Bonagiri; Gautam, Vibha; Acharya, Anand; Pasha, Mohamed Afzal; Ila, Hiriyakkanavar
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 8355 - 8364
• a: 7.9674 ± 0.0002 Å
• b: 8.6081 ± 0.0003 Å
• c: 10.2555 ± 0.0003 Å
• α: 87.587 ± 0.001°
• β: 76.718 ± 0.001°
• γ: 67.665 ± 0.001°
• Cell volume: 632.4 ± 0.03 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299.25 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No