Crystallography Open Database

Information card for entry 1571584

Preview

Coordinates	1571584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 F3 O
Calculated formula	C28 H31 F3 O
SMILES	FC(F)(F)[C@]12[C@@H](c3ccccc3)[C@]1(OC(=C2)c1cc(cc2c1CCC2(C)C)C(C)(C)C)C.FC(F)(F)[C@@]12[C@H](c3ccccc3)[C@@]1(OC(=C2)c1cc(cc2c1CCC2(C)C)C(C)(C)C)C
Title of publication	Visible light-driven dearomative ring expansion of (aza)arenes to access dihydrofuran-based polycyclic compounds.
Authors of publication	Zhang, Linghong; You, Mengdi; Ban, Xu; Zhao, Xiaowei; Yin, Yanli; Cao, Shanshan; Jiang, Zhiyong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	23
Pages of publication	8828 - 8834
a	9.1987 ± 0.0006 Å
b	11.0072 ± 0.0006 Å
c	12.2093 ± 0.0006 Å
α	90.074 ± 0.004°
β	92.871 ± 0.004°
γ	96.049 ± 0.005°
Cell volume	1227.76 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0858
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.228
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
292927 (current)	2024-07-05	cif/ Updating files of 1571583, 1571584, 1571585 Original log message: Adding full bibliography for 1571583--1571585.cif.	1571584.cif
291759	2024-05-08	cif/ Adding structures of 1571583, 1571584, 1571585 via cif-deposit CGI script.	1571584.cif