Crystallography Open Database

Information card for entry 4114213

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Structure parameters

Common name	Marek-6 Dvora
Formula	C30 H37 N O3 S2
Calculated formula	C30 H37 N O3 S2
SMILES	S(=O)(c1ccc(cc1)C)C(=C)[C@](CC)(CCCC)[C@H](NS(=O)(=O)c1ccc(cc1)C)c1ccccc1.S(=O)(c1ccc(cc1)C)C(=C)[C@@](CC)(CCCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C)c1ccccc1
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	8.999 ± 0.002 Å
b	13.651 ± 0.003 Å
c	13.679 ± 0.003 Å
α	65.48 ± 0.02°
β	72.5 ± 0.02°
γ	72.4 ± 0.02°
Cell volume	1427.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1526
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1295
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114213.cif
178913	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.	4114213.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114213.cif
67498	2012-09-27	cif/ Adding structures of 4114213 via cif-deposit CGI script.	4114213.cif