Crystallography Open Database

Information card for entry 1567898

Preview

Coordinates	1567898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 F N O2
Calculated formula	C28 H20 F N O2
SMILES	O1C(=C(C(c2ccccc12)c1ccc(F)cc1)C(=O)c1ccccc1)Nc1ccccc1
Title of publication	An expeditious FeCl3-catalyzed cascade 1,4-conjugate addition/annulation/1,5-H shift sequence for modular access of all-pyrano-moiety-substituted chromenes
Authors of publication	He, Xinwei; Li, Ruxue; Choy, Pui Ying; Duan, Jiahui; Yin, Zhenzhen; Xu, Keke; Tang, Qiang; Zhong, RongLin; Shang, Yongjia; Kwong, Fuk Yee
Journal of publication	Chemical Science
Year of publication	2022
a	9.5747 ± 0.0019 Å
b	9.6132 ± 0.0018 Å
c	12.847 ± 0.003 Å
α	101.581 ± 0.006°
β	95.065 ± 0.007°
γ	111.403 ± 0.006°
Cell volume	1061.5 ± 0.4 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1646
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
278932 (current)	2022-11-04	cif/ Adding structures of 1567897, 1567898, 1567899 via cif-deposit CGI script.	1567898.cif