Crystallography Open Database

Information card for entry 7245607

Preview

Coordinates	7245607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Br N3 S
Calculated formula	C23 H20 Br N3 S
SMILES	Brc1ccc(C2N(c3sc4c(n3)cccc4)CN(C2)Cc2ccccc2)cc1
Title of publication	[3 + 2] cycloaddition of nonstabilized azomethine ylides and 2-benzothiazolamines to access imidazolidine derivatives
Authors of publication	Wang, Kai-Kai; Li, Yan-Li; Wang, Ming-Yue; Jing, Jun; Wang, Zhan-Yong; Chen, Rongxiang
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	44
Pages of publication	28295 - 28298
a	9.0251 ± 0.001 Å
b	11.4612 ± 0.0013 Å
c	11.5392 ± 0.0013 Å
α	64.078 ± 0.002°
β	82.62 ± 0.002°
γ	83.522 ± 0.002°
Cell volume	1062.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0738
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
278352 (current)	2022-10-05	cif/ Adding structures of 7245607 via cif-deposit CGI script.	7245607.cif