Crystallography Open Database

Information card for entry 1516579

Preview

Coordinates	1516579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N2 O4 S2
Calculated formula	C22 H25 N2 O4 S2
SMILES	Cc1ccc(cc1)S(=O)(=O)n1nc(c(c1CC(C)C)S(=O)(=O)c1ccc(cc1)C)C
Title of publication	Dual Roles of Sulfonyl Hydrazides: A Three-Component Reaction To Construct Fully Substituted Pyrazoles Using TBAI/TBHP.
Authors of publication	Zhang, Jie; Shao, Ying; Wang, Hongxiang; Luo, Qiang; Chen, Jijun; Xu, Dongmei; Wan, Xiaobing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3312 - 3315
a	6.6422 ± 0.0006 Å
b	8.0514 ± 0.0007 Å
c	20.8031 ± 0.0017 Å
α	89.74 ± 0.007°
β	87.881 ± 0.007°
γ	83.068 ± 0.007°
Cell volume	1103.64 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0687
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516579.cif
119296	2014-07-05	cif/ Updating files of 1516579 Original log message: Adding full bibliography for 1516579.cif.	1516579.cif
116335	2014-06-10	cif/ Adding structures of 1516579 via cif-deposit CGI script.	1516579.cif