Information card for entry 4036332

Structure parameters

• Chemical name: (3Z)-5-Cyclopropyl-3-[(4-fluorophenyl)(methylamino)methylidene]- 6-nitro-1-benzofuran-2(3H)-one
• Formula: C19 H15 F N2 O4
• Calculated formula: C19 H15 F N2 O4
• SMILES: O1C(=O)/C(c2cc(c(cc12)N(=O)=O)C1CC1)=C(\NC)c1ccc(cc1)F
• Title of publication: Conversion of a Benzofuran Ester to an Amide through an Enamine Lactone Pathway: Synthesis of HCV Polymerase Inhibitor GSK852A.
• Authors of publication: Bowman, Roy K.; Bullock, Kae M.; Copley, Royston C. B.; Deschamps, Nicole M.; McClure, Michael S.; Powers, Jeremiah D.; Wolters, Andy M.; Wu, Lianming; Xie, Shiping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9610 - 9619
• a: 7.9217 ± 0.0015 Å
• b: 20.462 ± 0.006 Å
• c: 9.881 ± 0.002 Å
• α: 90°
• β: 100.377 ± 0.018°
• γ: 90°
• Cell volume: 1575.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1609
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No