Crystallography Open Database

Information card for entry 4109524

Preview

Coordinates	4109524.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-(3S,4R)-3.4-Dihydroxy-6-phenylhexan-2-one
Formula	C12 H16 O3
Calculated formula	C12 H16 O3
SMILES	CC(=O)[C@H]([C@@H](CCc1ccccc1)O)O.CC(=O)[C@@H]([C@H](CCc1ccccc1)O)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	6.9438 ± 0.0012 Å
b	7.6221 ± 0.0016 Å
c	21.557 ± 0.004 Å
α	90°
β	94.07 ± 0.02°
γ	90°
Cell volume	1138.1 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	4109524.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109524.cif
58301	2012-05-28	cif/ Adding structures of 4109524 via cif-deposit CGI script.	4109524.cif