Crystallography Open Database

Information card for entry 4035547

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Structure parameters

Formula	C17 H11 F3 O2
Calculated formula	C17 H11 F3 O2
SMILES	o1c2c(c(c3ccccc3)c(c1=O)C(F)(F)F)cc(cc2)C
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	17.9614 ± 0.001 Å
b	8.0269 ± 0.0005 Å
c	19.3808 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2794.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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.	4035547.cif
226995	2019-11-11	cif/ Adding structures of 4035547 via cif-deposit CGI script.	4035547.cif