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Information card for entry 2241006
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| Coordinates | 2241006.cif |
|---|---|
| Structure factors | 2241006.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241006.cif 2241006.hkl |
| 153393 | 2015-08-13 | cif/ hkl/ Adding structures of 2241006 via cif-deposit CGI script. |
2241006.cif 2241006.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.