Crystallography Open Database

Information card for entry 4103914

Preview

Coordinates	4103914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 O4
Calculated formula	C22 H34 O4
SMILES	[C@@H]12CC(=O)[C@H]([C@@H]([C@@H](C[C@@H](CCC[C@H]3C[C@H]4[C@H](C[C@@]13OC4=O)C)C)C)O2)C
Title of publication	Evolution of the Total Synthesis of (-)-Okilactomycin Exploiting a Tandem Oxy-Cope Rearrangement/Oxidation, a Petasis-Ferrier Union/Rearrangement, and Ring-Closing Metathesis
Authors of publication	Amos B. Smith III; Todd Bosanac; Kallol Basu
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2348 - 2358
a	10.291 ± 0.012 Å
b	7.147 ± 0.005 Å
c	14.561 ± 0.012 Å
α	90°
β	108.581 ± 0.009°
γ	90°
Cell volume	1015.1 ± 1.6 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178785 (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 4/10/39.	4103914.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103914.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103914.cif
28391	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103914 via cif-deposit CGI script.	4103914.cif