Crystallography Open Database

Information card for entry 7246858

Preview

Coordinates	7246858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O2
Calculated formula	C21 H17 N3 O2
SMILES	c12n(ncc1C(=O)OCC)c(c1ccccc1)cc(c1ccccc1)n2
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	12.2765 ± 0.0007 Å
b	14.1241 ± 0.0008 Å
c	10.5227 ± 0.0005 Å
α	90°
β	105.977 ± 0.006°
γ	90°
Cell volume	1754.1 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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