Crystallography Open Database

Information card for entry 7246708

Preview

Coordinates	7246708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N2 O3 S
Calculated formula	C21 H18 N2 O3 S
SMILES	COc1ccc(cc1)c1c2c(cccc2)n(n1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Electrochemical intramolecular N(sp2)–H/N(sp3)–H coupling for the synthesis of 1H-indazoles
Authors of publication	Zhong, Qiang; Wang, Pei-Long; Gao, Hui; Ma, Fang; Yang, Youqing; Li, Hongji
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	10
Pages of publication	3982 - 3988
a	14.2948 ± 0.0008 Å
b	8.5708 ± 0.0004 Å
c	15.3612 ± 0.0008 Å
α	90°
β	95.345 ± 0.005°
γ	90°
Cell volume	1873.84 ± 0.17 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	0.0838
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
284278 (current)	2023-06-05	cif/ Updating files of 7246708, 7246709 Original log message: Adding full bibliography for 7246708--7246709.cif.	7246708.cif
282955	2023-05-03	cif/ Adding structures of 7246708, 7246709 via cif-deposit CGI script.	7246708.cif