Crystallography Open Database

Information card for entry 7157808

Preview

Coordinates	7157808.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Toluenesulfonamide
Formula	C7 H9 N O2 S
Calculated formula	C7 H9 N O2 S
SMILES	S(=O)(=O)(N)c1c(cccc1)C
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	18.521 ± 0.0004 Å
b	18.521 ± 0.0004 Å
c	9.0228 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3095.07 ± 0.12 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	7157808.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.	7157808.cif