Crystallography Open Database

Information card for entry 1561706

Preview

Coordinates	1561706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N3 O3 S2
Calculated formula	C9 H11 N3 O3 S2
SMILES	S(=O)(=O)(N=N#N)CCCC(=O)c1sc(cc1)C
Title of publication	Photocatalytic decarboxylative amidosulfonation enables direct transformation of carboxylic acids to sulfonamides
Authors of publication	Nguyen, Vu T.; Haug, Graham C.; Nguyen, Viet D.; Vuong, Ngan T. H.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	Chemical Science
Year of publication	2021
a	5.4957 ± 0.0001 Å
b	5.8614 ± 0.0002 Å
c	18.6487 ± 0.0006 Å
α	83.542 ± 0.003°
β	88.913 ± 0.002°
γ	82.753 ± 0.002°
Cell volume	592.13 ± 0.03 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 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	0.0396
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
264103 (current)	2021-04-14	cif/ Adding structures of 1561699, 1561700, 1561701, 1561702, 1561703, 1561704, 1561705, 1561706, 1561707 via cif-deposit CGI script.	1561706.cif