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Information card for entry 1520612
Preview
| Coordinates | 1520612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-ethyl (1-((4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4- oxadiazole-2-carboxamido)propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-yl) oxy)ethyl) |
|---|---|
| Formula | C25 H29 F N6 O8 |
| Calculated formula | C25 H29 F N6 O8 |
| SMILES | c1(=O)c(c(C(=O)NCc2ccc(cc2)F)nc(C(C)(C)NC(=O)c2nnc(C)o2)n1C)O[C@H](C)OC(=O)OCC |
| Title of publication | Careful Navigation of the Crystallographic Landscape of MK-8970: A Racemic Acetal Carbonate Prodrug of Raltegravir |
| Authors of publication | Tsou, Nancy; Shultz, C. Scott; Andreani, Teresa; Ball, Richard G.; Brunskill, Andrew; Balsells, Jaume; Cohen, Ryan D.; DaSilva, Jimmy; Li, Jing; Reamer, Robert A.; de Lera Ruiz, Manuel; Variankaval, Narayan; Varsolona, Richard J.; Yasuda, Nobuyoshi; York, Gregory |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2015 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 1882 |
| a | 9.4933 ± 0.0018 Å |
| b | 11.2461 ± 0.0019 Å |
| c | 24.486 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2614.2 ± 0.8 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 173602 (current) | 2016-01-06 | cif/ Updating files of 1520611, 1520612, 1520613 Original log message: Adding full bibliography for 1520611--1520613.cif. |
1520612.cif |
| 139432 | 2015-06-20 | cif/ Adding structures of 1520612 via cif-deposit CGI script. |
1520612.cif |
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Users of the data should acknowledge the original authors of the
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