Crystallography Open Database

Information card for entry 7160144

Preview

Coordinates	7160144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O2 S2
Calculated formula	C23 H21 N O2 S2
Title of publication	Copper-catalyzed tandem cyclization reaction of ethynylbenzoxazinones and thiols: facile construction of 2-thiomethylene indoles.
Authors of publication	Song, Lei; Li, Fu-Qiang; Qiu, Xiao-Han; Wei, Guo-Zhen; Chen, Hui-Yu; Bian, Ming; Gao, Yu-Ning; Liu, Zhen-Jiang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	41
Pages of publication	8268 - 8272
a	40.4573 ± 0.0014 Å
b	6.1031 ± 0.0002 Å
c	17.4802 ± 0.0006 Å
α	90°
β	107.899 ± 0.001°
γ	90°
Cell volume	4107.2 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
296668 (current)	2024-12-06	cif/ Updating files of 7160144 Original log message: Adding full bibliography for 7160144.cif.	7160144.cif
294790	2024-09-19	cif/ Adding structures of 7160144 via cif-deposit CGI script.	7160144.cif