Crystallography Open Database

Information card for entry 7157466

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Coordinates	7157466.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5ad
Formula	C16 H11 N5 O2
Calculated formula	C16 H11 N5 O2
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

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