Crystallography Open Database

Information card for entry 2238867

Preview

Coordinates	2238867.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Formula	C26 H37 N5 S
Calculated formula	C26 H37 N5 S
SMILES	S=C1N(N=C(N1CC)C12CC3CC(CC(C1)C3)C2)CN1CCN(Cc2ccccc2)CC1
Title of publication	3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Authors of publication	Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1813 - o1814
a	10.5618 ± 0.0002 Å
b	11.2123 ± 0.0002 Å
c	11.3084 ± 0.0002 Å
α	89.974 ± 0.001°
β	77.619 ± 0.001°
γ	70.842 ± 0.001°
Cell volume	1232.03 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238867.cif
92177	2014-01-12	cif/ Adding structures of 2238867 via cif-deposit CGI script.	2238867.cif