Crystallography Open Database

Information card for entry 7157992

Preview

Coordinates	7157992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O2 S2
Calculated formula	C21 H17 N3 O2 S2
SMILES	S(=O)(=O)(c1ccccc1)n1nc(c(Sc2ccccc2)c1N)c1ccccc1
Title of publication	NIS-promoted three-component reaction of 3-oxo-3-arylpropanenitriles with arylsulfonyl hydrazides.
Authors of publication	Wei, Yueting; Liu, Ping; Liu, Yali; He, Jing; Li, Xuezhen; Li, Shiwu; Zhao, Jixing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	17
Pages of publication	3932 - 3939
a	19.019 ± 0.002 Å
b	19.073 ± 0.002 Å
c	10.6129 ± 0.0011 Å
α	90°
β	95.402 ± 0.006°
γ	90°
Cell volume	3832.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1024
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
266156 (current)	2021-06-05	cif/ Updating files of 7157992, 7157993, 7157994 Original log message: Adding full bibliography for 7157992--7157994.cif.	7157992.cif
263427	2021-03-30	cif/ Adding structures of 7157992, 7157993, 7157994 via cif-deposit CGI script.	7157992.cif