Information card for entry 1520613

Structure parameters

• Chemical name: 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)OC(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: 11.2744 ± 0.0003 Å
• b: 9.4324 ± 0.0003 Å
• c: 25.6466 ± 0.0007 Å
• α: 90°
• β: 102.205 ± 0.002°
• γ: 90°
• Cell volume: 2665.73 ± 0.13 ų
• 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No