Crystallography Open Database

Information card for entry 7061766

Preview

Coordinates	7061766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cl N5 O S
Calculated formula	C14 H10 Cl N5 O S
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	12.0095 ± 0.0012 Å
b	9.0931 ± 0.0005 Å
c	14.16 ± 0.0011 Å
α	90°
β	109.568 ± 0.011°
γ	90°
Cell volume	1457 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.2286
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7061766.html