Crystallography Open Database

Information card for entry 4028647

Preview

Coordinates	4028647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 O4
Calculated formula	C13 H20 O4
SMILES	Oc1c(OC(C)C)c(OC(C)C)c(OC)cc1
Title of publication	Total Syntheses of the Coumarin-Containing Natural Products Pimpinellin and Fraxetin Using Au(I)-Catalyzed Intramolecular Hydroarylation (IMHA) Chemistry
Authors of publication	Aymeric Cervi; Paul Aillard; Nourallah Hazeri; Laurent Petit; Christina L. L. Chai; Anthony C. Willis; Martin G. Banwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9876 - 9882
a	12.7674 ± 0.0003 Å
b	6.7691 ± 0.0002 Å
c	16.1154 ± 0.0005 Å
α	90°
β	99.797 ± 0.002°
γ	90°
Cell volume	1372.44 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections	0.1298
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.0458
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.	4028647.cif
94846	2014-01-28	cif/ Adding structures of 4028647 via cif-deposit CGI script.	4028647.cif