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Information card for entry 1520611
Preview
| Coordinates | 1520611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-N-(2-(4-((4-fluorobenzyl)imino)-2,7-dimethyl-8-oxo-7,8-dihydro-4H-[1,3 dioxino[5,4-d]pyrimidin-6-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide |
|---|---|
| Formula | C22 H23 F N6 O5 |
| Calculated formula | C22 H23 F N6 O5 |
| SMILES | O=C(NC(c1n(c(=O)c2OC(O/C(=N\Cc3ccc(F)cc3)c2n1)C)C)(C)C)c1oc(nn1)C |
| 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 | 13.8135 ± 0.0004 Å |
| b | 13.3386 ± 0.0004 Å |
| c | 14.0876 ± 0.0004 Å |
| α | 90° |
| β | 114.496 ± 0.0011° |
| γ | 90° |
| Cell volume | 2362.04 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
1520611.cif |
| 139431 | 2015-06-20 | cif/ Adding structures of 1520611 via cif-deposit CGI script. |
1520611.cif |
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