Crystallography Open Database

Information card for entry 1547130

Preview

Coordinates	1547130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Br N2 O2 S
Calculated formula	C24 H23 Br N2 O2 S
SMILES	Brc1ccc(cc1)C1=NN(C(CC1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
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	13.366 ± 0.003 Å
b	15.726 ± 0.003 Å
c	11.497 ± 0.002 Å
α	90°
β	110.678 ± 0.003°
γ	90°
Cell volume	2260.9 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1547130.cif
200797	2017-09-13	cif/ Adding structures of 1547130 via cif-deposit CGI script.	1547130.cif