Information card for entry 2241721

Structure parameters

• Chemical name: 6-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one
• Formula: C15 H12 N4 O4
• Calculated formula: C15 H12 N4 O4
• SMILES: [nH]1c(nc(c(c1=O)Oc1c(cccc1)OC)O)c1ncccn1
• Title of publication: Crystal structure of 6-hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one
• Authors of publication: Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 969 - 971
• a: 12.1863 ± 0.0009 Å
• b: 10.7079 ± 0.0008 Å
• c: 11.1726 ± 0.0008 Å
• α: 90°
• β: 105.412 ± 0.008°
• γ: 90°
• Cell volume: 1405.48 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes