Crystallography Open Database

Information card for entry 7246859

Preview

Coordinates	7246859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N4 O
Calculated formula	C22 H20 N4 O
SMILES	O=C(NC(C)C)c1c2n(nc1)c(cc(n2)c1ccccc1)c1ccccc1
Title of publication	Synthesis of structural analogues of Reversan by ester aminolysis: an access to pyrazolo[1,5-a]pyrimidines from chalcones
Authors of publication	Arias-Gómez, Andres; Macías, Mario A.; Portilla, Jaime
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	24
Pages of publication	16377 - 16386
a	22.9964 ± 0.001 Å
b	22.9964 ± 0.001 Å
c	14.1407 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	7478.1 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7246859.html