Crystallography Open Database

Information card for entry 8107159

Preview

Coordinates	8107159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N4 O2
Calculated formula	C21 H20 N4 O2
SMILES	O(c1ccc(/C=C/c2ccncc2)cc1)c1ncnc(N2CCOCC2)c1
Title of publication	Crystal structure of (E)-4-(6-(4-(2-(pyridin-4-yl)vinyl)phenoxy)pyrimidin-4-yl)morpholine, C21H20N4O2
Authors of publication	Bai, Su-Fen; Liu, Jia-Xuan; Li, Shan-Shan; Tian, Chun-Yu; La, Xiao-Jin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	583 - 585
a	5.874 ± 0.003 Å
b	16.526 ± 0.007 Å
c	20.147 ± 0.008 Å
α	67.14 ± 0.005°
β	83.287 ± 0.006°
γ	86.91 ± 0.006°
Cell volume	1789.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1
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
283642 (current)	2023-05-10	cif/ Adding structures of 8107159 via cif-deposit CGI script.	8107159.cif