Information card for entry 2241006

Structure parameters

• Common name: dimethomorph
• Chemical name: (<i>E</i>)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
• Formula: C21 H22 Cl N O4
• Calculated formula: C21 H22 Cl N O4
• SMILES: Clc1ccc(/C(=C/C(=O)N2CCOCC2)c2cc(OC)c(OC)cc2)cc1
• Title of publication: Crystal structure of dimethomorph
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o654
• a: 6.6238 ± 0.0002 Å
• b: 13.2232 ± 0.0004 Å
• c: 21.481 ± 0.0007 Å
• α: 90°
• β: 97.1674 ± 0.0019°
• γ: 90°
• Cell volume: 1866.77 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes