Crystallography Open Database

Information card for entry 8107016

Preview

Coordinates	8107016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F3 N3 O S
Calculated formula	C20 H22 F3 N3 O S
SMILES	S=C1OC(=NN1CNc1c(cccc1)C(F)(F)F)C12CC3CC(C1)CC(C3)C2
Title of publication	Crystal structure of 5-(adamantan-1-yl)-3-[(2-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C20H22F3N3OS
Authors of publication	Al-Wabli, Reem I.; El-Emam, Nada A.; Ghabbour, Hazem A.; Haress, Nadia G.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	815 - 817
a	13.1987 ± 0.0005 Å
b	10.2772 ± 0.0004 Å
c	14.173 ± 0.0006 Å
α	90°
β	92.655 ± 0.002°
γ	90°
Cell volume	1920.44 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0577
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
282265 (current)	2023-04-04	cif/ Adding structures of 8107016 via cif-deposit CGI script.	8107016.cif