Crystallography Open Database

Information card for entry 7135129

Preview

Coordinates	7135129.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(1-fluoro-2-(naphthalen-2-yl)-2-oxoethyl)-2-methoxy-3,4-dihydroisoquinolin-1(2H)-one
Formula	C22 H18 F N O3
Calculated formula	C22 H18 F N O3
Title of publication	Rh(III)-Catalyzed C–H activation/β-F elimination/Michael addition: diastereoselective access to dihydroisoquinolinones featuring β-amino α-fluorocarbonyl motif
Authors of publication	Wu, Jiaqiang; Lin, Wei; Luo, Zhengli; Zhu, Huixuan; Hu, Jinhui; Xiong, Zhuang
Journal of publication	Chemical Communications
Year of publication	2025
a	11.0201 ± 0.0003 Å
b	7.3436 ± 0.0002 Å
c	21.6386 ± 0.0006 Å
α	90°
β	94.376 ± 0.002°
γ	90°
Cell volume	1746.05 ± 0.08 Å³
Cell temperature	213 ± 20 K
Ambient diffraction temperature	213 ± 20 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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

Version history

Revision	Date	Message	Files
303109 (current)	2025-10-31	cif/ Adding structures of 7135129, 7135130 via cif-deposit CGI script.	7135129.cif