Crystallography Open Database

Information card for entry 8106856

Preview

Coordinates	8106856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl N3 O S
Calculated formula	C19 H22 Cl N3 O S
SMILES	S=C1OC(=NN1CNc1ccc(Cl)cc1)C12CC3CC(C2)CC(C1)C3
Title of publication	Crystal structure of 5-(adamantan-1-yl)-3-[(4-chloroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C19H22ClN3OS
Authors of publication	Al-Alshaikh, Monirah A.; Ghabbour, Hazem A.; Al-Tamimi, Abdul-Malek S.; Abdelbaky, Mohammed S.M.; Garcia-Granda, Santiago; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	301 - 303
a	7.0418 ± 0.0002 Å
b	10.8802 ± 0.0003 Å
c	23.5506 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1804.36 ± 0.08 Å³
Cell temperature	100.3 ± 0.6 K
Ambient diffraction temperature	100.3 ± 0.6 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
281691 (current)	2023-03-07	cif/ Adding structures of 8106856 via cif-deposit CGI script.	8106856.cif