Crystallography Open Database

Information card for entry 7245027

Preview

Coordinates	7245027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O
Calculated formula	C23 H18 N2 O
SMILES	O(c1ccc(c2cc3n4c2c(ccc4nc3c2ccccc2)C)cc1)C
Title of publication	Catalyst- and oxidant-free electrooxidative site-selective [3/4 + 2] annulation to fused polycyclic heteroaromatics
Authors of publication	Guan, Wenjing; Ying, Ke; Yuan, Chengcheng; Hang, Jinlin; Liu, Chengkou; Huang, Xiangxing; Fang, Zheng; Guo, Kai
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	13
Pages of publication	5191 - 5196
a	8.1325 ± 0.0004 Å
b	9.3708 ± 0.0005 Å
c	11.6459 ± 0.0007 Å
α	74.368 ± 0.002°
β	81.158 ± 0.002°
γ	83.467 ± 0.002°
Cell volume	842.08 ± 0.08 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
276625 (current)	2022-07-06	cif/ Updating files of 7245027 Original log message: Adding full bibliography for 7245027.cif.	7245027.cif
275732	2022-06-02	cif/ Adding structures of 7245027 via cif-deposit CGI script.	7245027.cif