Crystallography Open Database

Information card for entry 2017375

2017374 << 2017375 >> 2017376

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Structure parameters

Chemical name	5-(3-fluoro-4-methoxyphenyl)-1-[(3-fluoro-4-methoxyphenyl)aminomethyl]-1,3,5-triazinane-2-thione
Formula	C18 H20 F2 N4 O2 S
Calculated formula	C18 H20 F2 N4 O2 S
SMILES	S=C1NCN(CN1CNc1cc(F)c(OC)cc1)c1cc(F)c(OC)cc1
Title of publication	Anomeric effect and hydrogen-bonded supramolecular motif in 5-(3-fluoro-4-methoxyphenyl)-1-[(3-fluoro-4-methoxyphenyl)aminomethyl]-1,3,5-triazinane-2-thione
Authors of publication	Zhang, Zhenfeng; Zhang, Jinming; Zhang, Guisheng; Wang, Jange
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o558 - o561
a	6.6019 ± 0.0008 Å
b	11.1195 ± 0.0013 Å
c	13.9076 ± 0.0017 Å
α	106.693 ± 0.001°
β	102.362 ± 0.001°
γ	103.715 ± 0.001°
Cell volume	905.31 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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