Crystallography Open Database

Information card for entry 8107384

Preview

Coordinates	8107384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N4 O4
Calculated formula	C20 H18 N4 O4
SMILES	c1(cc(c2c(cccc2O)OC)nc2n1ncn2)c1c(c(ccc1)OC)OC
Title of publication	The crystal structure of 2-(7-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]-pyrimidin-5-yl)-3-methoxyphenol, C20H18N4O4
Authors of publication	Shin, Soon Young; Koh, Dongsoo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	167 - 169
a	7.67 ± 0.004 Å
b	15.679 ± 0.008 Å
c	29.17 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	3508 ± 3 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1379
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

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