Information card for entry 2232670
| Common name |
2-(4-Fluorophenyl)-3-isopropylsulfinyl-5,6-methylenedioxy-1-benzofuran |
| Chemical name |
11-(4-fluorophenyl)-12-(propane-2-sulfinyl)-4,6,10- trioxatricyclo[7.3.0.0^3,7^]dodeca-1(9),2,7-triene |
| Formula |
C18 H15 F O4 S |
| Calculated formula |
C18 H15 F O4 S |
| SMILES |
Fc1ccc(cc1)c1oc2c(c1S(=O)(=O)C(C)C)cc1c(c2)OCO1 |
| Title of publication |
2-(4-Fluorophenyl)-3-isopropylsulfinyl-5,6-methylenedioxy-1-benzofuran |
| Authors of publication |
Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2011 |
| Journal volume |
67 |
| Journal issue |
12 |
| Pages of publication |
o3504 |
| a |
6.2519 ± 0.0001 Å |
| b |
9.6773 ± 0.0002 Å |
| c |
12.9267 ± 0.0002 Å |
| α |
90.122 ± 0.001° |
| β |
94.726 ± 0.001° |
| γ |
101.92 ± 0.001° |
| Cell volume |
762.47 ± 0.02 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0423 |
| Residual factor for significantly intense reflections |
0.0389 |
| Weighted residual factors for significantly intense reflections |
0.0985 |
| Weighted residual factors for all reflections included in the refinement |
0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.064 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2232670.html
