Crystallography Open Database

Information card for entry 7159572

Preview

Coordinates	7159572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N4 O2
Calculated formula	C24 H22 N4 O2
SMILES	CCCc1nn(c2c1nc1n(/C(=C/c3ccccc3OC)c3c1cccc3)c2=O)C
Title of publication	Synthesis of pyrimidine-fused skeletons through copper-catalyzed consecutive Sonogashira coupling and aminocyclization.
Authors of publication	He, Heng; Liu, Jian-Quan; Wang, Xiang-Shan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	39
Pages of publication	7886 - 7890
a	8.8519 ± 0.0009 Å
b	9.9144 ± 0.0011 Å
c	12.8442 ± 0.0014 Å
α	108.28 ± 0.001°
β	93.063 ± 0.001°
γ	108.366 ± 0.001°
Cell volume	1001.21 ± 0.19 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	0.0474
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
287418 (current)	2023-11-06	cif/ Updating files of 7159572, 7159573, 7159574 Original log message: Adding full bibliography for 7159572--7159574.cif.	7159572.cif
286463	2023-09-22	cif/ Adding structures of 7159572, 7159573, 7159574 via cif-deposit CGI script.	7159572.cif