Information card for entry 2238923

Structure parameters

• Common name: Raltegravir monohydrate
• Chemical name: <i>N</i>-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate
• Formula: C20 H23 F N6 O6
• Calculated formula: C20 H23 F N6 O6
• SMILES: Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C.O
• Title of publication: Raltegravir monohydrate
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1743 - o1744
• a: 8.386 ± 0.0006 Å
• b: 11.861 ± 0.0009 Å
• c: 12.1102 ± 0.0009 Å
• α: 110.481 ± 0.007°
• β: 108.093 ± 0.007°
• γ: 92.329 ± 0.006°
• Cell volume: 1057.43 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No