Crystallography Open Database

Information card for entry 4109615

Preview

Coordinates	4109615.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frojh04
Formula	C21 H24 O6
Calculated formula	C21 H24 O6
SMILES	O=C1C(=C([C@@H]([C@]21C=CCC2)C)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1C(=C([C@H]([C@@]21C=CCC2)C)c1c(OC)cc(OC)cc1OC)C(=O)OC
Title of publication	Development of a Nazarov Cyclization/Wagner-Meerwein Rearrangement Sequence for the Stereoselective Synthesis of Spirocycles
Authors of publication	Jie Huang; Alison J. Frontier
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8060 - 8061
a	15.7112 ± 0.0017 Å
b	10.68 ± 0.0012 Å
c	11.8647 ± 0.0013 Å
α	90°
β	110.342 ± 0.001°
γ	90°
Cell volume	1866.7 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178842 (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 4/10/96.	4109615.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109615.cif
58392	2012-05-28	cif/ Adding structures of 4109615 via cif-deposit CGI script.	4109615.cif