Crystallography Open Database

Information card for entry 7132103

Preview

Coordinates	7132103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N4 O
Calculated formula	C15 H12 N4 O
SMILES	O=C(c1ccccc1)Cn1nc(c2ccccc2)nn1
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	12.672 ± 0.0009 Å
b	11.9871 ± 0.0007 Å
c	9.0695 ± 0.0008 Å
α	90°
β	110.184 ± 0.009°
γ	90°
Cell volume	1293.06 ± 0.18 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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