Crystallography Open Database

Information card for entry 1563718

Preview

Coordinates	1563718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 F2 O4
Calculated formula	C24 H18 F2 O4
SMILES	O=C1C(=C(c2ccccc2)C2(c3c1cccc3)C=CC(=O)C(=C2OC)OC)C(F)F
Title of publication	Electrooxidative Dearomatization of Biaryls: Synthesis of Tri- and Difluoromethylated Spiro[5.5]trienones
Authors of publication	Zhang, Yan; Ma, Chanchan; Struwe, Julia; Feng, Jian; Zhu, Gangguo; Ackermann, Lutz
Journal of publication	Chemical Science
Year of publication	2021
a	11.1063 ± 0.0006 Å
b	11.5675 ± 0.0007 Å
c	15.4633 ± 0.0009 Å
α	90°
β	101.479 ± 0.002°
γ	90°
Cell volume	1946.87 ± 0.19 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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 significantly intense reflections	0.1223
Weighted residual factors for significantly intense reflections	0.3592
Weighted residual factors for all reflections included in the refinement	0.4064
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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