Crystallography Open Database

Information card for entry 2311570

Preview

Coordinates	2311570.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2,4-Dichlorobenzyl)-5-methyl-<i>N</i>-(thiophene-2-sulfonyl)-1<i>H</i>-pyrazole-3-carboxamide
Formula	C16 H13 Cl2 N3 O3 S2
Calculated formula	C16 H13 Cl2 N3 O3 S2
Title of publication	Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl-<i>N</i>-(thio-phene-2-sulfon-yl)-1<i>H</i>-pyrazole-3-carboxamide.
Authors of publication	Aydin, Abdullah; Akkurt, Mehmet; Gur, Zehra Tugce; Banoğlu, Erden
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 5
Pages of publication	747 - 751
a	8.2706 ± 0.0004 Å
b	8.7726 ± 0.0004 Å
c	13.6433 ± 0.0007 Å
α	76.091 ± 0.002°
β	74.61 ± 0.002°
γ	87.97 ± 0.002°
Cell volume	925.98 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
245992 (current)	2019-12-25	cif/ Adding structures of 2311570 via cif-deposit CGI script.	2311570.cif