Information card for entry 2238708

Structure parameters

• Chemical name: 4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
• Formula: C15 H16 N4 O6
• Calculated formula: C15 H16 N4 O6
• SMILES: O(c1c(Oc2c(=O)[nH]c(nc2O)c2ncccn2)cccc1)C.O.O
• Title of publication: 4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
• 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: 11
• Pages of publication: o1707 - o1708
• a: 9.5817 ± 0.0003 Å
• b: 13.9439 ± 0.0003 Å
• c: 12.4804 ± 0.0004 Å
• α: 90°
• β: 109.832 ± 0.003°
• γ: 90°
• Cell volume: 1568.57 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No