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Information card for entry 1558668
Preview
Coordinates | 1558668.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32.33 H39 F2 N5.67 O7 |
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Calculated formula | C32.3333 H39 F2 N5.66667 O7 |
SMILES | FC1(F)c2nc3ccccc3nc2O[C@H]2CN([C@H](C(=O)O)C2)C(=O)[C@@H](NC(=O)O[C@@H]2CCC[C@H]2OCC=C1)C(C)(C)C.N#CC.CC#N |
Title of publication | Development of a Large-Scale Route to Glecaprevir: Synthesis of the Macrocycle via Intramolecular Etherification |
Authors of publication | Kallemeyn, Jeffrey M.; Engstrom, Kenneth M.; Pelc, Matthew J.; Lukin, Kirill A.; Morrill, Westin H.; Wei, Haojuan; Towne, Timothy B.; Henle, Jeremy; Nere, Nandkishor K.; Welch, Dennie S.; Shekhar, Shashank; Ravn, Matthew M.; Zhao, Gang; Fickes, Michael G.; Ding, Chen; Vinci, John C.; Marren, James; Cink, Russell D. |
Journal of publication | Organic Process Research & Development |
Year of publication | 2020 |
a | 12.805 ± 0.003 Å |
b | 23.973 ± 0.006 Å |
c | 32.637 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 10019 ± 4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.2198 |
Residual factor for significantly intense reflections | 0.1136 |
Weighted residual factors for significantly intense reflections | 0.2034 |
Weighted residual factors for all reflections included in the refinement | 0.2435 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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