Crystallography Open Database

Information card for entry 7251309

Preview

Coordinates	7251309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Cl N6 O
Calculated formula	C17 H21 Cl N6 O
Title of publication	Diversifying the Triquinazine Scaffold of a Janus Kinase Inhibitor
Authors of publication	Mulliri, Kleni; Meier, Kris; Feuchter, Johanna-Dorothea; Javor, Sacha; Andrade Meirelles, Matheus; Reymond, Jean-Louis
Journal of publication	RSC Medicinal Chemistry
Year of publication	2025
a	9.50207 ± 0.00014 Å
b	9.90958 ± 0.00014 Å
c	10.51714 ± 0.00017 Å
α	117.907 ± 0.0015°
β	91.6054 ± 0.0013°
γ	92.5887 ± 0.0012°
Cell volume	872.9 ± 0.03 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7251309.html