Crystallography Open Database

Information card for entry 8107381

Preview

Coordinates	8107381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N4 O S
Calculated formula	C20 H22 N4 O S
Title of publication	Crystal structure of 2-({[5-(adamantan-2-yl)-2-sulfanylidene-1,3,4-oxadiazolidin-3-yl]methyl}amino)benzonitrile, C20H22N4OS
Authors of publication	Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Shaalan, Nora H.; 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	2
Pages of publication	159 - 161
a	6.8528 ± 0.0003 Å
b	11.3498 ± 0.0005 Å
c	13.3896 ± 0.0009 Å
α	114.083 ± 0.005°
β	104.326 ± 0.004°
γ	90.369 ± 0.003°
Cell volume	914.38 ± 0.09 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.2217
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
284487 (current)	2023-06-16	cif/ Adding structures of 8107381 via cif-deposit CGI script.	8107381.cif