Information card for entry 1520612

Structure parameters

• 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 ų
• 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