Crystallography Open Database

Information card for entry 8107453

Preview

Coordinates	8107453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 N4 O3 S
Calculated formula	C20 H30 N4 O3 S
SMILES	S=C1OC(=NN1CN1CCN(CC1)C(=O)OCC)C12CC3CC(C1)CC(C2)C3
Title of publication	Crystal structure of ethyl 4-{[5-(adamantan-1-yl)-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl]methyl}piperazine-1-carboxylate, C20H30N4O3S
Authors of publication	Al-Sanea, Mohammad M.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Mohamed, Ahmed A. B.; 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	403 - 405
a	7.7152 ± 0.0003 Å
b	10.6132 ± 0.0002 Å
c	25.599 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2096.12 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1288
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1216
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
285119 (current)	2023-07-10	cif/ Adding structures of 8107453 via cif-deposit CGI script.	8107453.cif