Crystallography Open Database

Information card for entry 2004816

2004815 << 2004816 >> 2004817

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Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Formula	C14 H22 N2 S2
Calculated formula	C14 H22 N2 S2
SMILES	N#CC1=CN(CCC1)CCCCC1SCCCS1
Title of publication	3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine
Authors of publication	Hussain, Z.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	4
Pages of publication	1010 - 1012
a	27.253 ± 0.003 Å
b	6.701 ± 0.005 Å
c	19.306 ± 0.003 Å
α	90°
β	119.782 ± 0.009°
γ	90°
Cell volume	3060 ± 2 Å³
Cell temperature	294.2 K
Ambient diffraction temperature	294.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0578
Goodness-of-fit parameter for significantly intense reflections	1.868
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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