Crystallography Open Database

Information card for entry 4114212

Preview

Coordinates	4114212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Marek-5 Dvora
Formula	C22 H28 O2 S
Calculated formula	C22 H28 O2 S
SMILES	S(=O)(C(=C)[C@@]([C@@H](O)c1ccccc1)(C)CCCC)c1ccc(cc1)C.S(=O)(C(=C)[C@]([C@H](O)c1ccccc1)(C)CCCC)c1ccc(cc1)C
Title of publication	Four-Component Reactions for a New Diastereoselective Synthesis of Chiral Quaternary Centers
Authors of publication	Genia Sklute; Deborah Amsallem; Amal Shabli; Jos P. Varghese; Ilan Marek
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11776 - 11777
a	11.105 ± 0.002 Å
b	16.363 ± 0.003 Å
c	12 ± 0.002 Å
α	90°
β	114.12 ± 0.03°
γ	90°
Cell volume	1990.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0997
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	0.875
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
178913 (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 4/11/42.	4114212.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114212.cif
67497	2012-09-27	cif/ Adding structures of 4114212 via cif-deposit CGI script.	4114212.cif