Crystallography Open Database

Information card for entry 1544342

Preview

Coordinates	1544342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 F10 O6
Calculated formula	C38 H26 F10 O6
SMILES	Fc1c(c2c3c4cc(OC)c(OC)c(OC)c4c4c(c3cc(c2c2c(F)c(F)c(F)c(F)c2F)C)cc(OC)c(OC)c4)c(F)c(F)c(F)c1F.O=C(OCC)C
Title of publication	Single-Flask Multicomponent Synthesis of Highly Substituted α-Pyrones via a Sequential Enolate Arylation and Alkenylation Strategy.
Authors of publication	Grigalunas, Michael; Wiest, Olaf; Helquist, Paul
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5724 - 5727
a	8.1826 ± 0.0009 Å
b	25.666 ± 0.003 Å
c	31.715 ± 0.004 Å
α	90°
β	95.407 ± 0.002°
γ	90°
Cell volume	6631 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.077
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1544342.cif
187965	2016-11-06	cif/ Updating files of 1544342, 1544343 Original log message: Adding full bibliography for 1544342--1544343.cif.	1544342.cif
187508	2016-10-23	cif/ Adding structures of 1544342 via cif-deposit CGI script.	1544342.cif