Information card for entry 2226502

Structure parameters

• Chemical name: Methyl 2,6-bis[(5-bromo-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• Formula: C20 H18 Br2 N4 O8
• Calculated formula: C20 H18 Br2 N4 O8
• SMILES: Brc1c(OC)nc(Oc2cccc(Oc3nc(OC)c(Br)c(OC)n3)c2C(=O)OC)nc1OC
• Title of publication: Methyl 2,6-bis[(5-bromo-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Rai, Sankappa; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1871
• a: 29.972 ± 0.005 Å
• b: 8.1392 ± 0.0012 Å
• c: 23.061 ± 0.003 Å
• α: 90°
• β: 123.12 ± 0.003°
• γ: 90°
• Cell volume: 4711.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes