Crystallography Open Database

Information card for entry 8107226

Preview

Coordinates	8107226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N4 O5
Calculated formula	C18 H18 N4 O5
SMILES	c1(cc(cc(c1)c1nnc(C23CC4CC(C2)CC(C4)C3)o1)N(=O)=O)N(=O)=O
Title of publication	Crystal structure of 2-(adamantan-1-yl)-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole, C18H18N4O5
Authors of publication	Al-Wahaibi, Lamya H.; Blacque, Olivier; 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	5
Pages of publication	821 - 823
a	11.7553 ± 0.0008 Å
b	6.4876 ± 0.0004 Å
c	22.3442 ± 0.0015 Å
α	90°
β	91.263 ± 0.007°
γ	90°
Cell volume	1703.64 ± 0.19 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
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	0.0871
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
283919 (current)	2023-05-22	cif/ Adding structures of 8107226 via cif-deposit CGI script.	8107226.cif