Crystallography Open Database

Information card for entry 7245620

Preview

Coordinates	7245620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O3 S
Calculated formula	C11 H14 N2 O3 S
SMILES	S1(=O)(=O)Oc2c(C(=N1)N(CC)CC)cccc2
Title of publication	Electrochemically driven oxidative C–H/N–H cross-coupling reactions of cyclic sulfamidate imines with primary anilines and secondary amines
Authors of publication	Wang, Hai-Xia; Li, Zhi-Hao; Li, Wan-Wan; Qu, Gui-Rong; Yang, Qi-Liang; Guo, Hai-Ming
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	21
Pages of publication	8377 - 8385
a	8.9547 ± 0.0002 Å
b	8.4131 ± 0.0001 Å
c	16.386 ± 0.0003 Å
α	90°
β	99.853 ± 0.002°
γ	90°
Cell volume	1216.26 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
278993 (current)	2022-11-07	cif/ Updating files of 7245620, 7245621, 7245622, 7245623, 7245624, 7245625 Original log message: Adding full bibliography for 7245620--7245625.cif.	7245620.cif
278374	2022-10-06	cif/ Adding structures of 7245620, 7245621, 7245622, 7245623, 7245624, 7245625 via cif-deposit CGI script.	7245620.cif