Information card for entry 7112574

Structure parameters

• Common name: 4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin- 1-yl)pyrimidin-5-y
• Chemical name: 4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
• Formula: C21 H23 N8 O2
• Calculated formula: C21 H23 N8 O2
• 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: 9.1873 ± 0.0003 Å
• b: 10.2806 ± 0.0002 Å
• c: 11.8644 ± 0.0003 Å
• α: 94.876 ± 0.001°
• β: 103.767 ± 0.002°
• γ: 102.245 ± 0.001°
• Cell volume: 1052.76 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No