Crystallography Open Database

Information card for entry 4110547

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Structure parameters

Common name	anne
Formula	C23 H30 O2 S
Calculated formula	C23 H30 O2 S
SMILES	S(=O)(c1ccc(cc1)C)C([C@@](CC)(CCCC)[C@@H](O)c1ccccc1)=C.S(=O)(c1ccc(cc1)C)C([C@](CC)(CCCC)[C@H](O)c1ccccc1)=C
Title of publication	New Multicomponent Approach for the Creation of Chiral Quaternary Centers in the Carbonyl Allylation Reactions
Authors of publication	Genia Sklute; Ilan Marek
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4642 - 4649
a	8.822 ± 0.002 Å
b	10.189 ± 0.002 Å
c	12.997 ± 0.002 Å
α	104.96 ± 0.03°
β	98.34 ± 0.03°
γ	108.47 ± 0.03°
Cell volume	1037.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4110547.cif
178876	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 4/11/05.	4110547.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110547.cif
59346	2012-06-05	cif/ Adding structures of 4110547 via cif-deposit CGI script.	4110547.cif