Information card for entry 2216142

Structure parameters

• Common name: azoxystrobin
• Chemical name: (2E)-Methyl 2-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate
• Formula: C22 H16 N3 O5
• Calculated formula: C22 H16 N3 O5
• SMILES: O(c1ccccc1C#N)c1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
• Title of publication: (2<i>E</i>)-Methyl 2-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Rao, K. S.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4493 - o4493
• a: 28.946 ± 0.006 Å
• b: 10.803 ± 0.002 Å
• c: 13.302 ± 0.003 Å
• α: 90°
• β: 94.61 ± 0.03°
• γ: 90°
• Cell volume: 4146.1 ± 1.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No