Crystallography Open Database

Information card for entry 1544343

Preview

Coordinates	1544343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26.5 Cl2 O9.25
Calculated formula	C28 H26.5 Cl2 O9.25
SMILES	ClCCl.O=C1Oc2c3c4c1c(c(cc4c1cc(OC)c(OC)cc1c3c(OC)c(OC)c2OC)C)C(=O)OC.O
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	27.9493 ± 0.0007 Å
b	14.6228 ± 0.0004 Å
c	26.5088 ± 0.0007 Å
α	90°
β	105.098 ± 0.001°
γ	90°
Cell volume	10460.1 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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	1544343.cif
187965	2016-11-06	cif/ Updating files of 1544342, 1544343 Original log message: Adding full bibliography for 1544342--1544343.cif.	1544343.cif
187509	2016-10-23	cif/ Adding structures of 1544343 via cif-deposit CGI script.	1544343.cif