Crystallography Open Database

Information card for entry 4101746

Preview

Coordinates	4101746.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frowh03
Formula	C14 H16 O5
Calculated formula	C14 H16 O5
SMILES	O1[C@@]23[C@@](CC1=O)(C(=C)CC2)C(=O)OC[C@]3(C)C(=O)C.O1[C@]23[C@](CC1=O)(C(=C)CC2)C(=O)OC[C@@]3(C)C(=O)C
Title of publication	Total Synthesis of (±)-Merrilactone A
Authors of publication	He, Wei; Huang, Jie; Sun, Xiufeng; Frontier, Alison J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Journal issue	1
Pages of publication	300 - 308
a	10.3046 ± 0.0009 Å
b	11.086 ± 0.001 Å
c	11.7039 ± 0.001 Å
α	90°
β	109.354 ± 0.001°
γ	90°
Cell volume	1261.46 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178763 (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 4/10/17.	4101746.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101746.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101746.cif
22678	2011-07-07	../uploads/cif-deposit/cod/cif Adding structures of 4101746 via cif-deposit CGI script.	4101746.cif