Crystallography Open Database

Information card for entry 4028660

Preview

Coordinates	4028660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 F O2
Calculated formula	C17 H11 F O2
SMILES	c1c(c(cc2ccccc12)C(=O)c1ccc(cc1)F)O
Title of publication	Tunable Synthesis of 3-Acyl-2-naphthols and 3-Substituted Isocoumarins via Jones Reagent Promoted Cascade Reactions of 2-(4-Hydroxy-but-1-ynyl)benzaldehydes
Authors of publication	Yan He; Xinying Zhang; Nana Shen; Xuesen Fan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10178 - 10191
a	16.964 ± 0.003 Å
b	5.8359 ± 0.001 Å
c	12.553 ± 0.002 Å
α	90°
β	99.922 ± 0.002°
γ	90°
Cell volume	1224.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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 all reflections	0.0577
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028660.cif
94859	2014-01-28	cif/ Adding structures of 4028660 via cif-deposit CGI script.	4028660.cif