Crystallography Open Database

Information card for entry 8106234

Preview

Coordinates	8106234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 F3 N5 O6 S
Calculated formula	C14 H14 F3 N5 O6 S
SMILES	S(=O)(=O)(NC(=O)Nc1nc(OC)cc(n1)OC)c1ncccc1OCC(F)(F)F
Title of publication	Crystal structure of N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide, C14H14F3N5O6S
Authors of publication	Xiu-Ying, Song; Ling, Fu; Wan-Ming, Xiong; Nian-Qian, Kang; Xu-Liang, Nie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	615 - 616
a	12.512 ± 0.004 Å
b	12.572 ± 0.004 Å
c	12.511 ± 0.004 Å
α	90°
β	114.39°
γ	90°
Cell volume	1792.4 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0557
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
279532 (current)	2022-11-24	cif/ Adding structures of 8106234 via cif-deposit CGI script.	8106234.cif