Crystallography Open Database

Information card for entry 4028134

Preview

Coordinates	4028134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O4 S
Calculated formula	C22 H19 N O4 S
SMILES	S(=O)(=O)(Oc1c(cccc1)/C=C/C=N(=O)c1ccccc1)c1ccc(cc1)C
Title of publication	Highly trans-Stereoselective Synthesis of Bicyclic Isoxazolidines via Copper-Catalyzed Triple Cascade Catalysis
Authors of publication	Hu Chen; Zhaofeng Wang; Yingnan Zhang; Yong Huang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3503 - 3509
a	11.6836 ± 0.0002 Å
b	7.5379 ± 0.0001 Å
c	21.9834 ± 0.0015 Å
α	90°
β	99.688 ± 0.007°
γ	90°
Cell volume	1908.46 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54187 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.	4028134.cif
94185	2014-01-21	cif/ Adding structures of 4028134 via cif-deposit CGI script.	4028134.cif