Information card for entry 2005945
| Chemical name |
dimethyl syn-(Z)-2-(4-methylphenyl- methylene)-3-(1,5,5-trimethyl-1,3,4,5- tetrahydro-2H-pyrrolidene)-butanedioate |
| Formula |
C21 H27 N O4 |
| Calculated formula |
C21 H27 N O4 |
| SMILES |
COC(=O)C(=C\c1ccc(cc1)C)/C(C(=O)OC)=C1CCC(C)(C)N1C |
| Title of publication |
A Functionalized Dimethyl 1,3-Butadiene-2,3-dicarboxylate |
| Authors of publication |
Zellmer, D.; Niewa, R.; Preut, H.; Kreher, R. P. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1997 |
| Journal volume |
53 |
| Journal issue |
2 |
| Pages of publication |
251 - 253 |
| a |
9.736 ± 0.003 Å |
| b |
11.021 ± 0.004 Å |
| c |
11.147 ± 0.006 Å |
| α |
88.07 ± 0.04° |
| β |
65.79 ± 0.03° |
| γ |
66.1 ± 0.04° |
| Cell volume |
984.7 ± 0.9 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0735 |
| Residual factor for significantly intense reflections |
0.0446 |
| Weighted residual factors for all reflections |
0.1355 |
| Weighted residual factors for significantly intense reflections |
0.1125 |
| Goodness-of-fit parameter for all reflections |
1.051 |
| Goodness-of-fit parameter for significantly intense reflections |
1.146 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/2005945.html
