Crystallography Open Database

Information card for entry 8107160

Preview

Coordinates	8107160.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(=NN1CNc1ccc(cc1)C(F)(F)F)C12CC3CC(C1)CC(C3)C2
Title of publication	Crystal structure of 5-(adamantan-1-yl)-3-[(4-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C20H22F3N3OS
Authors of publication	Al-Wahaibi, Lamya H.; Ghabbour, Hazem A.; Al-Omary, Fatmah A. M.; Tiekink, Edward R. T.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	587 - 591
a	6.9678 ± 0.0008 Å
b	10.7614 ± 0.0014 Å
c	13.0503 ± 0.0014 Å
α	76.87 ± 0.003°
β	88.004 ± 0.004°
γ	87.275 ± 0.004°
Cell volume	951.6 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
283643 (current)	2023-05-10	cif/ Adding structures of 8107160 via cif-deposit CGI script.	8107160.cif