Crystallography Open Database

Information card for entry 4028022

Preview

Coordinates	4028022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O5
Calculated formula	C15 H20 O5
SMILES	O(c1c([C@@H](O)[C@@H]2C(=O)OC[C@H]2C)c(cc(OC)c1)C)C.O=C1OC[C@H](C)[C@H]1[C@@H](O)c1c(cc(OC)cc1OC)C
Title of publication	Gold Catalysis: Regio- and Stereoselective Total Synthesis of Xyloketals D and G and the Related Natural Product Alboatrin
Authors of publication	Biswajit Panda; Tarun K. Sarkar
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2413 - 2421
a	7.359 ± 0.005 Å
b	7.989 ± 0.005 Å
c	12.405 ± 0.005 Å
α	83.867 ± 0.005°
β	80.951 ± 0.005°
γ	87.08 ± 0.005°
Cell volume	715.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178459 (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 4/02/80.	4028022.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4028022.cif
94073	2014-01-21	cif/ Adding structures of 4028022 via cif-deposit CGI script.	4028022.cif