Crystallography Open Database

Information card for entry 4037816

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Structure parameters

Formula	C14 H12 F2 N4 S2
Calculated formula	C14 H12 F2 N4 S2
SMILES	S(c1n(c2ncnc(SC)c2n1)CC)c1cc(F)c(F)cc1
Title of publication	Direct Sulfenylation of the Purines C8-H Bond with Thiophenols.
Authors of publication	Jiang, Wei; Zhuge, Juanping; Li, Jianxiao; Histand, Gary; Lin, Dongen
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.0145 ± 0.0007 Å
b	8.3149 ± 0.0006 Å
c	11.3067 ± 0.0009 Å
α	104.662 ± 0.007°
β	93.314 ± 0.007°
γ	98.017 ± 0.007°
Cell volume	718.4 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037816.cif
246844	2020-01-15	cif/ Adding structures of 4037816 via cif-deposit CGI script.	4037816.cif