Crystallography Open Database

Information card for entry 8107092

Preview

Coordinates	8107092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N5 O3 S2
Calculated formula	C21 H19 N5 O3 S2
SMILES	s1cccc1c1n(nc(c1)C(=O)n1nc(SC)c(c1N)C(=O)OCC)c1ccccc1
Title of publication	Crystal structure of ethyl 5-amino-3-(methylthio)-1-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-1H-pyrazole-4-carboxylate, C21H19N5O3S2
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1051 - 1052
a	24.7576 ± 0.0012 Å
b	5.0596 ± 0.0002 Å
c	16.9165 ± 0.0008 Å
α	90°
β	101.63 ± 0.002°
γ	90°
Cell volume	2075.52 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0674
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
282738 (current)	2023-04-19	cif/ Adding structures of 8107092 via cif-deposit CGI script.	8107092.cif