Crystallography Open Database

Information card for entry 4030998

Preview

Coordinates	4030998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O5
Calculated formula	C22 H28 N O5
SMILES	O=C(OC(/C=C/C(=C=C(C(=O)OC)CCCC)C)COC)Nc1ccccc1
Title of publication	Palladium-Catalyzed Alkoxycarbonylation of Conjugated Enyne Oxiranes: A Diastereoselective Method for the Synthesis of 7-Hydroxy-2,3,5-trienoates.
Authors of publication	Kuş, Melih; Artok, Levent; Aygün, Muhittin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5494 - 5506
a	12.3053 ± 0.0013 Å
b	23.4741 ± 0.0016 Å
c	7.5861 ± 0.0009 Å
α	90°
β	92.857 ± 0.009°
γ	90°
Cell volume	2188.6 ± 0.4 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	0.1656
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation probe	x-ray
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
140164 (current)	2015-07-05	cif/ Updating files of 4030998 Original log message: Adding full bibliography for 4030998.cif.	4030998.cif
136816	2015-05-18	cif/ Adding structures of 4030998 via cif-deposit CGI script.	4030998.cif