Crystallography Open Database

Information card for entry 1506799

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Structure parameters

Chemical name	4,6-Diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
Formula	C16 H14 N2 S
Calculated formula	C16 H14 N2 S
SMILES	S=C1NC(=CC(N1)c1ccccc1)c1ccccc1
Title of publication	Traceless Solid-Phase Synthesis of Nitrogen-Containing Heterocycles and Their Biological Evaluations as Inhibitors of Neuronal Sodium Channels
Authors of publication	Kong, Kah-Hoe; Chen, Yu; Ma, Xiang; Chui, Wai Keung; Lam, Yulin
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2004
Journal volume	6
Journal issue	6
Pages of publication	928
a	11.3899 ± 0.0008 Å
b	12.0714 ± 0.0008 Å
c	17.4959 ± 0.0011 Å
α	87.675 ± 0.001°
β	72.756 ± 0.001°
γ	65.371 ± 0.001°
Cell volume	2078.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1408
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	0.74
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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