Crystallography Open Database

Information card for entry 4031335

Preview

Coordinates	4031335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N3 S
Calculated formula	C22 H19 N3 S
SMILES	n1(nc(c(Sc2ccc(cc2)C)c1N)c1ccccc1)c1ccccc1
Title of publication	Metal-Free Iodine-Catalyzed Synthesis of Fully Substituted Pyrazoles and Its Sulphenylation.
Authors of publication	Sun, Jun; Qiu, Jiang-Kai; Zhu, Yi-Long; Guo, Cheng; Hao, Wen-Juan; Jiang, Bo; Tu, Shu-Jiang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8217 - 8224
a	17.079 ± 0.004 Å
b	9.87 ± 0.002 Å
c	23.448 ± 0.006 Å
α	90°
β	109.51 ± 0.03°
γ	90°
Cell volume	3725.7 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2014
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031335.cif
154703	2015-09-06	cif/ Updating files of 4031335 Original log message: Adding full bibliography for 4031335.cif.	4031335.cif
152945	2015-08-06	cif/ Adding structures of 4031335 via cif-deposit CGI script.	4031335.cif