Crystallography Open Database

Information card for entry 7157993

Preview

Coordinates	7157993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N5 O4 S
Calculated formula	C23 H23 N5 O4 S
SMILES	S(c1c([nH]nc1c1ccccc1)N)c1ccccc1.O=C1NC(=O)CC1.O=C1NC(=O)CC1
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	7.1506 ± 0.0002 Å
b	10.5088 ± 0.0003 Å
c	15.9913 ± 0.0004 Å
α	102.89 ± 0.001°
β	98.917 ± 0.001°
γ	106.16 ± 0.001°
Cell volume	1094.43 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0441
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7157993.cif
263427	2021-03-30	cif/ Adding structures of 7157992, 7157993, 7157994 via cif-deposit CGI script.	7157993.cif