Crystallography Open Database

Information card for entry 1514708

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Structure parameters

Formula	C15 H8 F5 N O3
Calculated formula	C15 H8 F5 N O3
SMILES	Fc1c(COC(=O)ON=Cc2ccccc2)c(F)c(F)c(F)c1F
Title of publication	Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors
Authors of publication	McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2028
a	7.89 ± 0.03 Å
b	5.6 ± 0.02 Å
c	16.51 ± 0.06 Å
α	90°
β	102.65 ± 0.07°
γ	90°
Cell volume	712 ± 5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.43
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514708.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514708.cif
110231	2014-04-18	cif/ Adding structures of 1514705, 1514706, 1514707, 1514708 via cif-deposit CGI script.	1514708.cif