Crystallography Open Database

Information card for entry 4110714

Preview

Coordinates	4110714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 O5
Calculated formula	C24 H32 O5
SMILES	O([C@H]([C@H](OCc1ccccc1)[C@H](O)CC(=O)C)C(C)C)Cc1ccc(OC)cc1
Title of publication	Asymmetric Induction in Methyl Ketone Aldol Additions to α-Alkoxy and α,β-Bisalkoxy Aldehydes: A Model for Acyclic Stereocontrol
Authors of publication	David A. Evans; Victor J. Cee; Sarah J. Siska
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9433 - 9441
a	5.6454 ± 0.001 Å
b	8.273 ± 0.0014 Å
c	12.505 ± 0.002 Å
α	87.45 ± 0.003°
β	84.949 ± 0.003°
γ	74.79 ± 0.003°
Cell volume	561.25 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178878 (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 4/11/07.	4110714.cif
178089	2016-03-10	cif/4 Fixing Z values and formulae	4110714.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110714.cif
59535	2012-06-12	cif/ Adding structures of 4110714 via cif-deposit CGI script.	4110714.cif