Crystallography Open Database

Information card for entry 7157466

Preview

Coordinates	7157466.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5ad
Formula	C16 H11 N5 O2
Calculated formula	C16 H11 N5 O2
SMILES	c1(c2ccc(cc2)N(=O)=O)c(C#N)nnn1Cc1ccccc1
Title of publication	Chemo- and regioselective click reactions through nickel-catalyzed azide-alkyne cycloaddition.
Authors of publication	Kim, Woo Gyum; Baek, Seung-Yeol; Jeong, Seo Yeong; Nam, Dongsik; Jeon, Ji Hwan; Choe, Wonyoung; Baik, Mu-Hyun; Hong, Sung You
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	17
Pages of publication	3374 - 3381
a	7.1117 ± 0.0014 Å
b	14.251 ± 0.003 Å
c	7.5497 ± 0.0015 Å
α	90°
β	102.83 ± 0.03°
γ	90°
Cell volume	746 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0777
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
252906 (current)	2020-06-05	cif/ Updating files of 7157466, 7157467, 7157468, 7157469 Original log message: Adding full bibliography for 7157466--7157469.cif.	7157466.cif
250838	2020-04-16	cif/ Adding structures of 7157466, 7157467, 7157468, 7157469 via cif-deposit CGI script.	7157466.cif