Information card for entry 7112513

Structure parameters

• Chemical name: tetrahydrofuran-3-yl 4-(5-((3-cyanopyridin-4-yl) methoxy)pyrimidin-2-yl)piperazine-1-carboxylate
• Formula: C20 H22 N6 O4
• Calculated formula: C20 H22 N6 O4
• SMILES: O(c1cnc(N2CCN(C(=O)OC3COCC3)CC2)nc1)Cc1c(cncc1)C#N
• Title of publication: Optimisation of aqueous solubility in a series of G protein coupled receptor 119 (GPR119) agonists
• Authors of publication: Scott, James S.; Birch, Alan M.; Brocklehurst, Katy J.; Brown, Hayley S.; Goldberg, Kristin; Groombridge, Sam D.; Hudson, Julian A.; Leach, Andrew G.; MacFaul, Philip A.; McKerrecher, Darren; Poultney, Ruth; Schofield, Paul; Svensson, Per H.
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 95
• a: 5.2885 ± 0.0007 Å
• b: 11.2227 ± 0.0015 Å
• c: 16.881 ± 0.002 Å
• α: 85.165 ± 0.006°
• β: 83.895 ± 0.006°
• γ: 76.853 ± 0.005°
• Cell volume: 968.2 ± 0.2 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: 0.0742
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No