Information card for entry 2202988
| Chemical name |
4-(3,4-methylenedioxyphenyl)-7,7-dimethyl-5-oxo-3,4,5,6,7,8-hexahydrocoumarin |
| Formula |
C18 H18 O5 |
| Calculated formula |
C18 H18 O5 |
| SMILES |
O1C2=C(C(=O)CC(C2)(C)C)C(CC1=O)c1cc2OCOc2cc1 |
| Title of publication |
4-(3,4-Methylenedioxyphenyl)-7,7-dimethyl-5-oxo-3,4,5,6,7,8-hexahydrocoumarin |
| Authors of publication |
Wu, Hui; Shi, Daqing; Chen, Jing; Wang, Xiangshan; Zhuang, Qiya; Hu, Hongwen |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2003 |
| Journal volume |
59 |
| Journal issue |
9 |
| Pages of publication |
o1265 - o1266 |
| a |
6.963 ± 0.001 Å |
| b |
8.957 ± 0.002 Å |
| c |
13.594 ± 0.003 Å |
| α |
90.16 ± 0.02° |
| β |
103.11 ± 0.02° |
| γ |
109.6 ± 0.02° |
| Cell volume |
775 ± 0.3 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0569 |
| Residual factor for significantly intense reflections |
0.0382 |
| Weighted residual factors for significantly intense reflections |
0.0949 |
| Weighted residual factors for all reflections included in the refinement |
0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.025 |
| 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/2202988.html
