Crystallography Open Database

Information card for entry 1547131

Preview

Coordinates	1547131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O2 S
Calculated formula	C23 H22 N2 O2 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C(CC(c2ccccc2)=N1)Cc1ccccc1
Title of publication	Synthesis of Dihydropyrazoles via Ligand-Free Pd-Catalyzed Alkene Aminoarylation of Unsaturated Hydrazones with Diaryliodonium Salts.
Authors of publication	Yang, Meng-Nan; Yan, Dong-Mei; Zhao, Quan-Qing; Chen, Jia-Rong; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5208 - 5211
a	25.609 ± 0.007 Å
b	10.536 ± 0.003 Å
c	19.793 ± 0.005 Å
α	90°
β	130.31°
γ	90°
Cell volume	4072.4 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.076
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
202799 (current)	2017-11-07	cif/ Updating files of 1547130, 1547131, 1547132 Original log message: Adding full bibliography for 1547130--1547132.cif.	1547131.cif
200798	2017-09-13	cif/ Adding structures of 1547131 via cif-deposit CGI script.	1547131.cif