Crystallography Open Database

Information card for entry 7061768

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Coordinates	7061768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 N8 O4 S4
Calculated formula	C22 H34 N8 O4 S4
Title of publication	Regiospecific route to N9-alkylated thioxanthines
Authors of publication	Savateev, Konstantin V.; Fedotov, Victor V.; Slepukhin, Pavel A.; Ulomsky, Evgeniy N.; Rusinov, Vladimir L.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	36
Pages of publication	17145 - 17148
a	13.4433 ± 0.0009 Å
b	27.1914 ± 0.0016 Å
c	16.9657 ± 0.0014 Å
α	90°
β	103.129 ± 0.007°
γ	90°
Cell volume	6039.6 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.171
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.2487
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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