Information card for entry 1548606
| Formula |
C18 H18 O5 S |
| Calculated formula |
C18 H18 O5 S |
| SMILES |
s1c2C(=CC(Oc2c2c1ccc(c2)C)(C(=O)OCC)C)C(=O)OC |
| Title of publication |
Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives. |
| Authors of publication |
Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai |
| Journal of publication |
Organic letters |
| Year of publication |
2017 |
| Journal volume |
19 |
| Journal issue |
22 |
| Pages of publication |
6084 - 6087 |
| a |
9.1078 ± 0.0009 Å |
| b |
9.1877 ± 0.0009 Å |
| c |
11.146 ± 0.0011 Å |
| α |
81.945 ± 0.003° |
| β |
68.341 ± 0.003° |
| γ |
81.982 ± 0.003° |
| Cell volume |
854.38 ± 0.15 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296.15 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 |
0.0806 |
| Residual factor for significantly intense reflections |
0.0502 |
| Weighted residual factors for significantly intense reflections |
0.132 |
| Weighted residual factors for all reflections included in the refinement |
0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.985 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1548606.html
