Crystallography Open Database

Information card for entry 7134309

Preview

Coordinates	7134309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N O3 S
Calculated formula	C13 H11 N O3 S
Title of publication	Radical-mediated chemo-divergent recyclization of 1,2,3,4-benzothiatriazine-1,1-dioxides: alkyl migration and dearomatization.
Authors of publication	Nan, Jiang; Yang, Shuai; Huang, Guanjie; Fan, Liangxin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	29
Pages of publication	5503 - 5506
a	15.049 ± 0.003 Å
b	6.8887 ± 0.0017 Å
c	11.412 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1183.1 ± 0.5 Å³
Cell temperature	293.3 K
Ambient diffraction temperature	293.3 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298741 (current)	2025-04-05	cif/ Updating files of 7134308, 7134309, 7134310 Original log message: Adding full bibliography for 7134308--7134310.cif.	7134309.cif
298349	2025-03-11	cif/ Adding structures of 7134308, 7134309, 7134310 via cif-deposit CGI script.	7134309.cif