Crystallography Open Database

Information card for entry 7246229

Preview

Coordinates	7246229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H5 N3 O
Calculated formula	C9 H5 N3 O
SMILES	o1nc(nc1)c1ccc([N]#[C])cc1
Title of publication	Amenamevir by Ugi-4CR
Authors of publication	Li, Xin; Zarganes-Tzitzikas, Tryfon; Kurpiewska, Katarzyna; Dömling, Alexander
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	4
Pages of publication	1322 - 1325
a	3.7252 ± 0.0001 Å
b	11.5014 ± 0.0004 Å
c	18.9837 ± 0.0006 Å
α	90°
β	91.706 ± 0.003°
γ	90°
Cell volume	813 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281474 (current)	2023-03-04	cif/ Updating files of 7246229, 7246230 Original log message: Adding full bibliography for 7246229--7246230.cif.	7246229.cif
280739	2023-02-02	cif/ Adding structures of 7246229, 7246230 via cif-deposit CGI script.	7246229.cif