Crystallography Open Database

Information card for entry 1547132

Preview

Coordinates	1547132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O2 S
Calculated formula	C17 H18 N2 O2 S
SMILES	S(=O)(=O)(N/N=C(/c1ccccc1)CC=C)c1ccc(C)cc1
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	9.2443 ± 0.0007 Å
b	9.2239 ± 0.0007 Å
c	11.5114 ± 0.0009 Å
α	99.4294 ± 0.0011°
β	99.6133 ± 0.0012°
γ	116.121 ± 0.001°
Cell volume	837.12 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0543
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
202799 (current)	2017-11-07	cif/ Updating files of 1547130, 1547131, 1547132 Original log message: Adding full bibliography for 1547130--1547132.cif.	1547132.cif
200799	2017-09-13	cif/ Adding structures of 1547132 via cif-deposit CGI script.	1547132.cif