Crystallography Open Database

Information card for entry 4105367

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Structure parameters

Formula	C13 H16 O2
Calculated formula	C13 H16 O2
SMILES	O1[C@]2(C[C@@]34C=CC(=O)C[C@@H]3[C@@H]1C[C@@H]2C4)C
Title of publication	Total Synthesis of Platensimycin and Related Natural Products
Authors of publication	K. C. Nicolaou; Ang Li; David J. Edmonds; G. Scott Tria; Shelby P. Ellery
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16905 - 16918
a	6.7176 ± 0.0013 Å
b	12.24 ± 0.002 Å
c	7.1196 ± 0.0014 Å
α	90°
β	109.84 ± 0.03°
γ	90°
Cell volume	550.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.064
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105367.cif
178799	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 4/10/53.	4105367.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105367.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105367.cif
30562	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105367 via cif-deposit CGI script.	4105367.cif