Crystallography Open Database

Information card for entry 7250440

Preview

Coordinates	7250440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N3 S
Calculated formula	C13 H15 N3 S
Title of publication	Electrochemically driven tandem addition–cyclization: synthesis of thiadiazinanes and thiophosphonates
Authors of publication	Zhou, Honghao; Zhang, Yike; Ma, Liting; Liu, Xiangyang; Zhang, Chun; Tong, Feifei; Hu, Dandan; Zhang, Jun-Qi; Yang, Jianguo
Journal of publication	Green Chemistry
Year of publication	2025
Journal volume	27
Journal issue	24
Pages of publication	7336 - 7343
a	14.3166 ± 0.0004 Å
b	10.3015 ± 0.0003 Å
c	17.545 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2587.58 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301000 (current)	2025-07-06	cif/ Updating files of 7250440 Original log message: Adding full bibliography for 7250440.cif.	7250440.cif
299792	2025-05-23	cif/ Adding structures of 7250440 via cif-deposit CGI script.	7250440.cif