Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157817
Preview
Coordinates | 7157817.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,4-Bis(methaneslufonyl)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 | 5.3453 ± 0.0001 Å |
b | 6.6576 ± 0.0001 Å |
c | 6.9904 ± 0.0001 Å |
α | 86.1628 ± 0.0001° |
β | 88.9324 ± 0.0001° |
γ | 82.6823 ± 0.0001° |
Cell volume | 246.174 ± 0.007 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 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 | 0.038 |
Residual factor for significantly intense reflections | 0.0312 |
Weighted residual factors for significantly intense reflections | 0.0723 |
Weighted residual factors for all reflections included in the refinement | 0.0754 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
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/7157817.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.