Information card for entry 1520611

Structure parameters

• 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 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/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