Crystallography Open Database

Information card for entry 1503851

Preview

Coordinates	1503851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 O6
Calculated formula	C16 H22 O6
SMILES	O1CC(=O)[C@H]2CC=C([C@H]2[C@@H]1OC(=O)C(C)(C)C)C(=O)OCC
Title of publication	Asymmetric total synthesis of the iridoid beta-glucoside (+)-geniposide via phosphine organocatalysis.
Authors of publication	Jones, Regan A.; Krische, Michael J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1849 - 1851
a	9.234 ± 0.0003 Å
b	9.606 ± 0.0003 Å
c	17.638 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1564.52 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503851.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503851.cif
39140	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503851 via cif-deposit CGI script.	1503851.cif