Crystallography Open Database

Information card for entry 4104544

Preview

Coordinates	4104544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H41 N O4
Calculated formula	C23 H41 N O4
SMILES	O[C@@H](C(=C\CCCC)/C1CCCCC1)[C@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C
Title of publication	One-Pot Multicomponent Coupling Methods for the Synthesis of Diastereo- and Enantioenriched (Z)-Trisubstituted Allylic Alcohols
Authors of publication	Michael H. Kerrigan; Sang-Jin Jeon; Young K. Chen; Luca Salvi; Patrick J. Carroll; Patrick J. Walsh
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8434 - 8445
a	6.1776 ± 0.0007 Å
b	10.4112 ± 0.0012 Å
c	18.857 ± 0.002 Å
α	90°
β	92.794 ± 0.003°
γ	90°
Cell volume	1211.4 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104544.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104544.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104544.cif
29569	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104544 via cif-deposit CGI script.	4104544.cif