Crystallography Open Database

Information card for entry 4105656

Preview

Coordinates	4105656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 I2 O3
Calculated formula	C18 H24 I2 O3
SMILES	c1(c(c(c(cc1[C@@]1(C(=O)[C@H](CCC1)I)C)OC)C(C)C)OC)I
Title of publication	Enantioselective Total Syntheses of (-)-Taiwaniaquinone H and (-)-Taiwaniaquinol B by Iridium-Catalyzed Borylation and Palladium-Catalyzed Asymmetric α-Arylation
Authors of publication	Xuebin Liao; Levi M. Stanley; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2088 - 2091
a	8.903 ± 0.002 Å
b	10.455 ± 0.003 Å
c	10.571 ± 0.003 Å
α	90°
β	92.511 ± 0.004°
γ	90°
Cell volume	983 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4105656.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105656.cif
52417	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105656 via cif-deposit CGI script.	4105656.cif