Crystallography Open Database

Information card for entry 4118893

Preview

Coordinates	4118893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O3
Calculated formula	C15 H18 O3
SMILES	O=C1O[C@@H]2C([C@@H]3[C@@]41CCC=C(C(=O)[C@@H]3[C@@H]24)C)(C)C
Title of publication	The Correct Structure of Aquatolide-Experimental Validation of a Theoretically-Predicted Structural Revision
Authors of publication	Michael W. Lodewyk; Cristian Soldi; Paul B. Jones; Marilyn M. Olmstead; Juan Rita; Jared T. Shaw; Dean J. Tantillo
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	18550 - 18553
a	9.398 ± 0.0012 Å
b	6.1397 ± 0.0008 Å
c	11.6079 ± 0.0016 Å
α	90°
β	109.978 ± 0.004°
γ	90°
Cell volume	629.48 ± 0.14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.028
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178959 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/88.	4118893.cif
76459	2013-03-19	cif/ Adding structures of 4118893 via cif-deposit CGI script.	4118893.cif