Crystallography Open Database

Information card for entry 7132102

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Coordinates	7132102.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3n
Formula	C21 H16 N4 O
Calculated formula	C21 H16 N4 O
SMILES	O=C(c1cc(ccc1)c1ccccc1)Cn1nc(nn1)c1ccccc1
Title of publication	The Electrochemically Enabled α-C(sp3)–H Azolation of Ketones
Authors of publication	Fang, Songlin; Zhong, Kaihui; Zeng, Shaogao; Hu, Xinwei; Sun, Ping-Hua; Ruan, Zhixiong
Journal of publication	Chemical Communications
Year of publication	2023
a	32.257 ± 0.005 Å
b	6.2874 ± 0.0005 Å
c	17.439 ± 0.002 Å
α	90°
β	103.904 ± 0.014°
γ	90°
Cell volume	3433.2 ± 0.7 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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

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