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Information card for entry 7157812
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Coordinates | 7157812.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,2-Bis(methanesulfonyl)benzene |
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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 | 10.1116 ± 0.0002 Å |
b | 12.9234 ± 0.0003 Å |
c | 7.4954 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 979.47 ± 0.03 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0296 |
Residual factor for significantly intense reflections | 0.0279 |
Weighted residual factors for significantly intense reflections | 0.0788 |
Weighted residual factors for all reflections included in the refinement | 0.0801 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
261764 (current) | 2021-02-05 | cif/ Updating files of 7157808, 7157809, 7157810, 7157811, 7157812, 7157813, 7157814, 7157815, 7157816, 7157817, 7157818, 7157819 Original log message: Adding full bibliography for 7157808--7157819.cif. |
7157812.cif |
260007 | 2020-12-19 | cif/ Adding structures of 7157808, 7157809, 7157810, 7157811, 7157812, 7157813, 7157814, 7157815, 7157816, 7157817, 7157818, 7157819 via cif-deposit CGI script. |
7157812.cif |
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Users of the data should acknowledge the original authors of the
structural data.