Crystallography Open Database

Information card for entry 4106356

Preview

Coordinates	4106356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 Br I O6
Calculated formula	C29 H26 Br I O6
SMILES	IC1=C([C@@H](OC(=O)c2ccc(Br)cc2)[C@@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1)C(=O)OC
Title of publication	Total Synthesis and Absolute Stereochemical Assignment of Kibdelone C
Authors of publication	David L. Sloman; Jeffrey W. Bacon; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9952 - 9955
a	10.8945 ± 0.0006 Å
b	9.8099 ± 0.0005 Å
c	13.8138 ± 0.0009 Å
α	90°
β	110.216 ± 0.003°
γ	90°
Cell volume	1385.39 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106356.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106356.cif
53156	2012-04-18	cif/ Adding structures of 4106356 via cif-deposit CGI script.	4106356.cif