Crystallography Open Database

Information card for entry 8107215

Preview

Coordinates	8107215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl N6 O3
Calculated formula	C30 H33 Cl N6 O3
SMILES	[Cl-].O(CC1CC[NH+](CC1)C)c1cnc(nc1)c1cc(ccc1)[C@H](n1nc(c2cc(C#N)ccc2)ccc1=O)C.O
Title of publication	Crystal structure of 4-(((2-(3-(1-(3-(3-cyanophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)phenyl) pyrimidin-5-yl)oxy)methyl)-1-methylpiperidin-1-ium chloride monohydrate, C30H33N6O2Cl
Authors of publication	Yao, Han; Yan, Ming; Li, Xingshu; Hu, Jinhui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	783 - 785
a	13.7983 ± 0.0008 Å
b	7.3771 ± 0.0003 Å
c	14.3578 ± 0.0007 Å
α	90°
β	101.73 ± 0.005°
γ	90°
Cell volume	1430.98 ± 0.13 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283817 (current)	2023-05-17	cif/ Adding structures of 8107215 via cif-deposit CGI script.	8107215.cif