Crystallography Open Database

Information card for entry 7159704

Preview

Coordinates	7159704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N4 O
Calculated formula	C16 H6 N4 O
SMILES	O=C(c1n2cccc2c2n(nc(n2)C)c1)c1ccccc1
Title of publication	Catalyst-free assembly of a polyfunctionalized 1,2,4-triazole-fused N-heterocycle, 6-acylated pyrrolo[1,2-<i>a</i>][1,2,4]triazolo[5,1-<i>c</i>]pyrazine.
Authors of publication	Oh, Hyunjin; Kim, Ikyon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	2
Pages of publication	320 - 336
a	17.3854 ± 0.0019 Å
b	7.5604 ± 0.0008 Å
c	20.364 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2676.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0984
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
289628 (current)	2024-02-04	cif/ Updating files of 7159704 Original log message: Adding full bibliography for 7159704.cif.	7159704.cif
287872	2023-11-30	cif/ Adding structures of 7159704 via cif-deposit CGI script.	7159704.cif