Information card for entry 2226388

Structure parameters

• Chemical name: Methyl 2,6-bis[(5-chloro-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• Formula: C20 H18 Cl2 N4 O8
• Calculated formula: C20 H18 Cl2 N4 O8
• SMILES: Clc1c(OC)nc(Oc2cccc(Oc3nc(OC)c(Cl)c(OC)n3)c2C(=O)OC)nc1OC
• Title of publication: Methyl 2,6-bis[(5-chloro-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: o1869 - o1870
• a: 29.354 ± 0.003 Å
• b: 8.0485 ± 0.0008 Å
• c: 22.5923 ± 0.0019 Å
• α: 90°
• β: 123.014 ± 0.002°
• γ: 90°
• Cell volume: 4475.7 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0488
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes