Information card for entry 2209825

Structure parameters

• Chemical name: Methyl 4-{2-chloro-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino]phenoxy}benzoate
• Formula: C27 H24 Cl N3 O6
• Calculated formula: C27 H24 Cl N3 O6
• SMILES: c1(ccccc1Oc1nc(cc(n1)OC)OC)CNc1cc(c(cc1)Oc1ccc(cc1)C(=O)OC)Cl
• Title of publication: Methyl 4-{2-chloro-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino]phenoxy}benzoate
• Authors of publication: Zheng-Bo Chen; Jun Wu; Pei-Zhi Zhang; Dong-Dong Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3285 - o3286
• a: 10.763 ± 0.004 Å
• b: 11.066 ± 0.006 Å
• c: 12.051 ± 0.004 Å
• α: 98.02 ± 0.03°
• β: 116.33 ± 0.03°
• γ: 94.746 ± 0.019°
• Cell volume: 1256.8 ± 1 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No