Crystallography Open Database

Information card for entry 7241239

Preview

Coordinates	7241239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N4 O3
Calculated formula	C21 H24 N4 O3
SMILES	O=C(C1=NN(c2ccc(C)cc2)C2N1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]1C(=O)N=2)C.O=C(C1=NN(c2ccc(C)cc2)C2N1[C@H]1[C@@H]3C=C[C@@H](C3)[C@H]1C(=O)N=2)C.OCC.OCC
Title of publication	Retro Diels Alder protocol for regioselective synthesis of novel [1,2,4]triazolo[4,3-a]pyrimidin-7(1H)-ones
Authors of publication	Said, Awad I.; Palkó, Márta; Haukka, Matti; Fülöp, Ferenc
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	56
Pages of publication	33937 - 33943
a	9.5893 ± 0.0002 Å
b	14.2652 ± 0.0005 Å
c	15.8257 ± 0.0005 Å
α	104.318 ± 0.003°
β	104.565 ± 0.003°
γ	103.319 ± 0.003°
Cell volume	1928.87 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0714
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
258021 (current)	2020-10-06	cif/ Updating files of 7241239, 7241240 Original log message: Adding full bibliography for 7241239--7241240.cif.	7241239.cif
256421	2020-09-15	cif/ Adding structures of 7241239, 7241240 via cif-deposit CGI script.	7241239.cif