Crystallography Open Database

Information card for entry 4110638

Preview

Coordinates	4110638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 N2 O5 S2
Calculated formula	C22 H36 N2 O5 S2
SMILES	S(c1ccccc1)(/C=C([C@H]([C@H](NS(=O)(=O)C(C)(C)C)C(=O)OCC)C(C)C)\C)(=NC)=O
Title of publication	Functionalized Chiral Vinyl Aminosulfoxonium Salts: Asymmetric Synthesis and Application to the Synthesis of Enantiopure Unsaturated Prolines, β,γ-Dehydro Amino Acids, and Cyclopentanoid Keto Aminosulfoxonium Ylides
Authors of publication	Shashi Kant Tiwari; Hans-Joachim Gais; Andreas Lindenmaier; Gadamsetti Surendra Babu; Gerhard Raabe; Leleti Rajender Reddy; Franz Köhler; Markus Günter; Stefan Koep; Vijaya Bhaskara Reddy Iska
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	7360 - 7373
a	8.3297 ± 0.0002 Å
b	13.933 ± 0.004 Å
c	21.481 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2493 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections	2.92
Goodness-of-fit parameter for all reflections included in the refinement	2.99
Diffraction radiation wavelength	1.54179 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110638.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110638.cif
59438	2012-06-06	cif/ Adding structures of 4110638 via cif-deposit CGI script.	4110638.cif