Information card for entry 2218353

Structure parameters

• Chemical name: Methyl 3-(4-{6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3- yloxy}phenyl)propanoate
• Formula: C22 H19 F3 N2 O3
• Calculated formula: C22 H19 F3 N2 O3
• SMILES: COC(=O)CCc1ccc(cc1)Oc1nnc(cc1c1cccc(c1)C(F)(F)F)C
• Title of publication: Methyl 3-(4-{6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yloxy}phenyl)propanoate
• Authors of publication: Xiao, Yu-Hong; Zhu, You-Quan; Zou, Xiao-Mao; Hu, Fang-Zhong; Yang, Hua-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1044
• a: 9.4916 ± 0.0019 Å
• b: 10.232 ± 0.002 Å
• c: 11.022 ± 0.002 Å
• α: 81.7 ± 0.03°
• β: 65.12 ± 0.03°
• γ: 78.92 ± 0.03°
• Cell volume: 950.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0881
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes