Crystallography Open Database

Information card for entry 4035548

Preview

Structure parameters

Formula	C17 H8 F6 O2
Calculated formula	C17 H8 F6 O2
SMILES	o1c2c(cc(cc2)C(F)(F)F)c(c(c1=O)C(F)(F)F)c1ccccc1
Title of publication	Photoredox-Catalyzed Cascade Radical Cyclization of Ester Arylpropiolates with CF<sub>3</sub>SO<sub>2</sub>Cl To Construct 3-Trifluoromethyl Coumarin Derivatives.
Authors of publication	Chen, Long; Wu, Lianlian; Duan, Weijie; Wang, Tao; Li, Letian; Zhang, Keke; Zhu, Jingmei; Peng, Zhi; Xiong, Fei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8607 - 8614
a	7.2348 ± 0.0003 Å
b	35.4035 ± 0.0014 Å
c	12.1571 ± 0.0005 Å
α	90°
β	90.375 ± 0.004°
γ	90°
Cell volume	3113.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2579
Weighted residual factors for all reflections included in the refinement	0.2725
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4035548.cif
226996	2019-11-11	cif/ Adding structures of 4035548 via cif-deposit CGI script.	4035548.cif