Information card for entry 7157814
| Chemical name |
1,3-Bis(methanesulfonyl)benzene |
| Formula |
C8 H10 O4 S2 |
| Calculated formula |
C8 H10 O4 S2 |
| Title of publication |
<i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery. |
| Authors of publication |
Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru |
| Journal of publication |
Organic & biomolecular chemistry |
| Year of publication |
2021 |
| Journal volume |
19 |
| Journal issue |
2 |
| Pages of publication |
446 - 456 |
| a |
17.8295 ± 0.0005 Å |
| b |
6.9792 ± 0.0002 Å |
| c |
7.9202 ± 0.0002 Å |
| α |
90° |
| β |
92.3238 ± 0.0012° |
| γ |
90° |
| Cell volume |
984.74 ± 0.05 Å3 |
| Cell temperature |
90 K |
| Ambient diffraction temperature |
90 K |
| Number of distinct elements |
4 |
| Space group number |
15 |
| Hermann-Mauguin space group symbol |
C 1 2/c 1 |
| Hall space group symbol |
-C 2yc |
| Residual factor for all reflections |
0.0379 |
| Residual factor for significantly intense reflections |
0.0306 |
| Weighted residual factors for significantly intense reflections |
0.0779 |
| Weighted residual factors for all reflections included in the refinement |
0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.058 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7157814.html
