Crystallography Open Database

Information card for entry 2312320

Preview

Coordinates	2312320.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BI-3812
Chemical name	1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
Formula	C26 H32 Cl N7 O5
Calculated formula	C52 H64 Cl2 N14 O10
Title of publication	Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution.
Authors of publication	Gorelik, Tatiana E.; Lukat, Peer; Kleeberg, Christian; Blankenfeldt, Wulf; Mueller, Rolf
Journal of publication	Acta crystallographica. Section A, Foundations and advances
Year of publication	2023
Journal volume	79
Journal issue	Pt 6
Pages of publication	504 - 514
a	8.433 Å
b	13.424 Å
c	13.68 Å
α	108.22°
β	103.75°
γ	107.49°
Cell volume	1305.6 Å³
Cell temperature	80 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3847
Residual factor for significantly intense reflections	0.3668
Weighted residual factors for significantly intense reflections	0.6942
Weighted residual factors for all reflections included in the refinement	0.7102
Goodness-of-fit parameter for all reflections included in the refinement	3.613
Diffraction radiation wavelength	0.0251 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288122 (current)	2023-12-07	cif/ Updating files of 2312319, 2312320 Original log message: Adding full bibliography for 2312319--2312320.cif.	2312320.cif
287069	2023-10-21	cif/ hkl/ Adding structures of 2312319, 2312320 via cif-deposit CGI script.	2312320.cif