Crystallography Open Database

Information card for entry 1560603

Preview

Coordinates	1560603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 F O2
Calculated formula	C15 H15 F O2
SMILES	Fc1ccc2c(c(c(O)c(CCCC)c2)C=O)c1
Title of publication	Formal [4 + 4]-, [4 + 3]-, and [4 + 2]-cycloaddition reactions of donor‒acceptor cyclobutenes, cyclopropenes and siloxyalkynes induced by Brønsted acid catalysis
Authors of publication	Zheng, Haifeng; Wang, Rui; Wang, Kan; Wherritt, Daniel; Arman, Hadi; Doyle, Michael P.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	13
Pages of publication	4819 - 4824
a	7.3867 ± 0.0002 Å
b	19.0785 ± 0.0005 Å
c	9.3357 ± 0.0002 Å
α	90°
β	111.972 ± 0.003°
γ	90°
Cell volume	1220.09 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0467
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
265916 (current)	2021-06-05	cif/ Updating files of 1560602, 1560603, 1560604 Original log message: Adding full bibliography for 1560602--1560604.cif.	1560603.cif
262174	2021-02-24	cif/ Adding structures of 1560602, 1560603, 1560604 via cif-deposit CGI script.	1560603.cif