Crystallography Open Database

Information card for entry 7243092

Preview

Coordinates	7243092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O2 S2
Calculated formula	C21 H17 N3 O2 S2
SMILES	S(=O)(=O)(Nc1c(c2nc(sn2)c2ccccc2)cccc1)c1ccc(cc1)C
Title of publication	Iridium-catalyzed regioselective C‒H sulfonamidation of 1,2,4-thiadiazoles with sulfonyl azides in water
Authors of publication	Cao, Xian-Ting; Wei, Su-Ning; Sun, Hao-Tian; Li, Meng; Zheng, Zuo-Ling; Wang, Guannan
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	36
Pages of publication	22000 - 22004
a	7.4642 ± 0.0001 Å
b	11.1508 ± 0.0002 Å
c	11.6693 ± 0.0002 Å
α	92.468 ± 0.001°
β	98.297 ± 0.001°
γ	99.779 ± 0.001°
Cell volume	944.85 ± 0.03 Å³
Cell temperature	293 ± 14 K
Ambient diffraction temperature	293 ± 14 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	0.052
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266632 (current)	2021-06-23	cif/ Adding structures of 7243092 via cif-deposit CGI script.	7243092.cif