Crystallography Open Database

Information card for entry 2311282

Preview

Coordinates	2311282.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-(Thiophen-2-yl)-5-<i>p</i>-tolyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Chemical name	5-(4-Methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Formula	C15 H15 N3 S2
Calculated formula	C15 H15 N3 S2
SMILES	s1cccc1C1=NN(C(C1)c1ccc(cc1)C)C(=S)N
Title of publication	Crystal structure of 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.
Authors of publication	Naveen, S.; Pavithra, G.; Abdoh, Muneer; Ajay Kumar, K.; Warad, Ismail; Lokanath, N. K.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 7
Pages of publication	763 - 765
a	8.1035 ± 0.0004 Å
b	12.0193 ± 0.0005 Å
c	15.1312 ± 0.0007 Å
α	90°
β	94.347 ± 0.002°
γ	90°
Cell volume	1469.52 ± 0.12 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.0481
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245755 (current)	2019-12-25	cif/ Adding structures of 2311282 via cif-deposit CGI script.	2311282.cif