Crystallography Open Database

Information card for entry 7247112

Preview

Coordinates	7247112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Br N3 O2 S2
Calculated formula	C17 H12 Br N3 O2 S2
SMILES	Brc1ccc(S(=O)(=O)/N=C2/N3C(=NC(=C2)C)Sc2ccccc32)cc1
Title of publication	Mild and efficient synthesis of benzothiazolopyrimidine derivatives via CuAAC/ring cleavage/cyclization reaction
Authors of publication	Yang, Weiguang; Luo, Danyang; Li, Guanrong; Hu, Weigao; Zheng, Jia; Chen, Lanmei
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	33
Pages of publication	22966 - 22972
a	12.614 ± 0.004 Å
b	9.373 ± 0.003 Å
c	14.491 ± 0.004 Å
α	90°
β	93.835 ± 0.004°
γ	90°
Cell volume	1709.4 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0644
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1019
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
285382 (current)	2023-07-29	cif/ Adding structures of 7247112 via cif-deposit CGI script.	7247112.cif