Information card for entry 1558671

Structure parameters

• Formula: C20 H33 F2 N O4
• Calculated formula: C20 H33 F2 N O4
• SMILES: FC(F)[C@@H]1C[C@@]1(C(=O)[O-])C(=O)OCC.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Development of a Large-Scale Route to Glecaprevir: Synthesis of the Side Chain and Final Assembly
• Authors of publication: Hill, David R.; Abrahamson, Michael J.; Lukin, Kirill A.; Towne, Timothy B.; Engstrom, Kenneth M.; Reddy, Rajarathnam E.; Kielbus, Angelica B.; Pelc, Matthew J.; Mei, Jianzhang; Nere, Nandkishor K.; Chen, Shuang; Henry, Rodger; Chemburkar, Sanjay; Ding, Chen; Zhang, Hongqiang; Cink, Russell D.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 9.4358 ± 0.0006 Å
• b: 10.0861 ± 0.0006 Å
• c: 11.3101 ± 0.0007 Å
• α: 94.68 ± 0.003°
• β: 91.031 ± 0.003°
• γ: 97.524 ± 0.004°
• Cell volume: 1063.11 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No