Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241144
Preview
| Coordinates | 2241144.cif |
|---|---|
| Structure factors | 2241144.hkl |
| Original IUCr paper | HTML |
| Common name | mandipropamid |
|---|---|
| Chemical name | (<i>RS</i>)-2-(4-Chlorophenyl)-<i>N</i>-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide |
| Formula | C23 H22 Cl N O4 |
| Calculated formula | C23 H22 Cl N O4 |
| SMILES | Clc1ccc(cc1)C(OCC#C)C(=O)NCCc1cc(OC)c(OCC#C)cc1 |
| Title of publication | Crystal structure of mandipropamid |
| Authors of publication | Park, Hyunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o727 - o728 |
| a | 26.3733 ± 0.0017 Å |
| b | 9.474 ± 0.0006 Å |
| c | 8.4882 ± 0.0005 Å |
| α | 90° |
| β | 91.013 ± 0.003° |
| γ | 90° |
| Cell volume | 2120.5 ± 0.2 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 | 0.0721 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241144.cif 2241144.hkl |
| 158393 | 2015-09-26 | cif/ hkl/ Adding structures of 2241144 via cif-deposit CGI script. |
2241144.cif 2241144.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.