Information card for entry 2233631

Structure parameters

• Chemical name: 2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzaldehyde
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: O=Cc1ccccc1Oc1nc(OC)cc(OC)n1
• Title of publication: 2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzaldehyde
• Authors of publication: He, Xue-Jun; Song, Jun-Song; Huang, Qin-Qin; Wang, De-Cai; Ou-yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o423
• a: 3.992 ± 0.0008 Å
• b: 7.367 ± 0.0015 Å
• c: 20.885 ± 0.004 Å
• α: 90°
• β: 94.87 ± 0.03°
• γ: 90°
• Cell volume: 612 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes