Crystallography Open Database

Information card for entry 4109525

Preview

Coordinates	4109525.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-(2R,6R)-2,6-Dicyclohexyl-4-hydroxymethyl-(1,3)dioxane-(4S,5S)-4,5-diol
Formula	C17 H30 O5
Calculated formula	C17 H30 O5
SMILES	[C@H]1(C2CCCCC2)O[C@]([C@H]([C@@H](C2CCCCC2)O1)O)(CO)O.[C@@H]1(C2CCCCC2)O[C@@]([C@@H]([C@H](C2CCCCC2)O1)O)(CO)O
Title of publication	Amine-Catalyzed Direct Aldol Addition
Authors of publication	Morris Markert; Michael Mulzer; Bernd Schetter; Rainer Mahrwald
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7258 - 7259
a	11.2404 ± 0.0008 Å
b	6.328 ± 0.0005 Å
c	23.5861 ± 0.0019 Å
α	90°
β	102.04 ± 0.006°
γ	90°
Cell volume	1640.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1135
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178841 (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 4/10/95.	4109525.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109525.cif
58302	2012-05-28	cif/ Adding structures of 4109525 via cif-deposit CGI script.	4109525.cif