Crystallography Open Database

Information card for entry 7250076

Preview

Coordinates	7250076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Br N2 O6 S
Calculated formula	C21 H19 Br N2 O6 S
Title of publication	Electrochemical regioselective synthesis of sulfonyl 2,5-dihydrofuran-fused spiropyrimidines via multi-component radical cascade reactions
Authors of publication	Yang, Qi-Liang; Xu, Rong-Yi; Ni, Cheng-Yang; Liu, Xin; Qiao, Zu-Lin; Zhang, Qi-Ying; Wang, Dong-Chao; Guo, Hai-Ming
Journal of publication	Green Chemistry
Year of publication	2025
Journal volume	27
Journal issue	5
Pages of publication	1499 - 1509
a	17.2458 ± 0.0002 Å
b	12.0306 ± 0.0002 Å
c	21.0605 ± 0.0003 Å
α	90°
β	98.195 ± 0.001°
γ	90°
Cell volume	4324.96 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
297975 (current)	2025-03-04	cif/ Adding structures of 7250076 via cif-deposit CGI script.	7250076.cif