Crystallography Open Database

Information card for entry 2243735

Preview

Structure parameters

Chemical name	1,2-Bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene
Formula	C27 H22 F2 O4
Calculated formula	C27 H22 F2 O4
SMILES	Fc1ccc([C@]2(OC)c3c(OC)ccc4ccc(OC)c(c34)[C@]2(O)c2ccc(F)cc2)cc1.Fc1ccc([C@@]2(OC)c3c(OC)ccc4ccc(OC)c(c34)[C@@]2(O)c2ccc(F)cc2)cc1
Title of publication	Crystal structure of 1,2-bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene: formation of a five-membered intramolecular O—H···O hydrogen-bonded ring
Authors of publication	Iitsuka, Hiroaki; Li, Kun; Kobayashi, Miyuki; Iida, Kikuko; Yonezawa, Noriyuki; Okamoto, Akiko
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	2
Pages of publication	175 - 179
a	10.14886 ± 0.00018 Å
b	11.1827 ± 0.0002 Å
c	11.6411 ± 0.0002 Å
α	66.724 ± 0.001°
β	77.693 ± 0.001°
γ	63.613 ± 0.001°
Cell volume	1086.06 ± 0.04 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261262 (current)	2021-01-27	cif/ hkl/ Adding structures of 2243735 via cif-deposit CGI script.	2243735.cif 2243735.hkl