Crystallography Open Database

Information card for entry 8107487

Preview

Coordinates	8107487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 F3 N4 O S
Calculated formula	C25 H31 F3 N4 O S
SMILES	S=C1OC(=NN1CN1CCN(CC1)Cc1c(cccc1)C(F)(F)F)C12CC3CC(C1)CC(C2)C3
Title of publication	Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
Authors of publication	Al-Wahaibi, Lamya H.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Tiekink, Edward R. T.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	533 - 535
a	6.7323 ± 0.0001 Å
b	15.4999 ± 0.0002 Å
c	23.7905 ± 0.0004 Å
α	90°
β	93.037 ± 0.002°
γ	90°
Cell volume	2479.05 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0857
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285974 (current)	2023-09-04	cif/ Adding structures of 8107487 via cif-deposit CGI script.	8107487.cif