Crystallography Open Database

Information card for entry 4037818

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Structure parameters

Formula	C15 H11 N O
Calculated formula	C15 H11 N O
SMILES	O=n1c(c2ccccc2)ccc2c1cccc2
Title of publication	Visible-Light Promoted C2 Selective Arylation of Quinoline and Pyridine N-Oxides with Diaryliodonium Tetrafluoroborate.
Authors of publication	Li, Dazhi; Liang, Ce; Jiang, Zaixing; Zhang, JunZheng; Zhuo, Wang-Tao; Zou, Fan-Yue; Wang, Wan-Peng; Gao, Guo-Lin; Song, Jinzhu
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.5997 ± 0.0003 Å
b	7.7561 ± 0.0004 Å
c	21.4326 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1097.09 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037818.cif
246887	2020-01-16	cif/ Adding structures of 4037818 via cif-deposit CGI script.	4037818.cif