Crystallography Open Database

Information card for entry 2311243

Preview

Coordinates	2311243.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4'-Phenyl-3,4-dihydro-2<i>H</i>-spiro[naphthalene-1,3'-[1,2,4]triazole]-5'-thione
Formula	C17 H15 N3 S
Calculated formula	C17 H15 N3 S
SMILES	S=C1N=N[C@]2(N1c1ccccc1)CCCc1ccccc21
Title of publication	4'-Phenyl-3,4-di-hydro-2H-spiro-[naph-tha-lene-1,3'-[1,2,4]triazole]-5'-thione.
Authors of publication	Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 6
Pages of publication	o740 - 1
a	6.2091 ± 0.0009 Å
b	13.1804 ± 0.0019 Å
c	17.391 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1423.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.04
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245716 (current)	2019-12-25	cif/ Adding structures of 2311243 via cif-deposit CGI script.	2311243.cif