Crystallography Open Database

Information card for entry 4028139

Preview

Coordinates	4028139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N O2
Calculated formula	C21 H20 Cl N O2
SMILES	Clc1ccc(C(=O)OC23CN(CCC2)/C(=C/c2ccccc2)C3)cc1
Title of publication	Skeletal Diversification via Heteroatom Linkage Control: Preparation of Bicyclic and Spirocyclic Scaffolds from N-Substituted Homopropargyl Alcohols
Authors of publication	Thomas O. Painter; Jonathon R. Bunn; Frank J. Schoenen; Justin T. Douglas; Victor W. Day; Conrad Santini
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3720 - 3730
a	5.5387 ± 0.0009 Å
b	9.1358 ± 0.0014 Å
c	34.448 ± 0.005 Å
α	90°
β	90.723 ± 0.002°
γ	90°
Cell volume	1742.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0344
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178460 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81.	4028139.cif
94194	2014-01-22	cif/ Adding structures of 4028139 via cif-deposit CGI script.	4028139.cif