Crystallography Open Database

Information card for entry 8106846

Preview

Coordinates	8106846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N3 O S
Calculated formula	C15 H15 N3 O S
SMILES	s1c(ccc1)C1=NN(C(C1)c1ccc(cc1)C)C(=O)N
Title of publication	Crystal structure of 3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
Authors of publication	Barakat, Assem; Shivalingegowda, Naveen; Renuka, Nagamallu; Kariyappa, Ajay Kumar; Abdoh, Muneer; Warad, Ismail; Lokanath, Neratur Krishnappagowda
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	267 - 269
a	10.2852 ± 0.0005 Å
b	10.1649 ± 0.0005 Å
c	14.7694 ± 0.0008 Å
α	90°
β	107.442 ± 0.002°
γ	90°
Cell volume	1473.11 ± 0.13 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
281666 (current)	2023-03-06	cif/ Adding structures of 8106846 via cif-deposit CGI script.	8106846.cif