Crystallography Open Database

Information card for entry 8107596

Preview

Coordinates	8107596.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-((2-methyl- 6-(trifluoromethyl)pyrimidin-4-yl) amino)piperidin-1-yl)methanone
Formula	C17 H18 F6 N6 O
Calculated formula	C17 H18 F6 N6 O
Title of publication	Crystal structure of (1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)amino)piperidin-1-yl)methanone, C17H18F6N6O
Authors of publication	Pan, Nian-Juan; Yan, Chang; Fei, Qiang; Wu, Wen-Neng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	903 - 905
a	9.9491 ± 0.0011 Å
b	18.1523 ± 0.0017 Å
c	11.7703 ± 0.0015 Å
α	90°
β	113.473 ± 0.014°
γ	90°
Cell volume	1949.8 ± 0.4 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
286898 (current)	2023-10-11	cif/ Adding structures of 8107596 via cif-deposit CGI script.	8107596.cif