Information card for entry 7112575

Structure parameters

• Common name: 4-((2-(4-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2- methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
• Chemical name: 4-((2-(4-(5-(difluoromethyl)-1,2,4- oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
• Formula: C19 H18 F2 N8 O2
• Calculated formula: C19 H18 F2 N8 O2
• SMILES: c1(c(cncc1)C#N)COc1cnc(nc1)N1CCN(C[C@H]1C)c1nc(C(F)F)on1
• Title of publication: Oxadiazole isomers: all bioisosteres are not created equal
• Authors of publication: Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 600
• a: 6.8535 ± 0.0017 Å
• b: 11.759 ± 0.003 Å
• c: 24.167 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.6 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No