Crystallography Open Database

Information card for entry 4028133

Preview

Coordinates	4028133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O3
Calculated formula	C20 H18 N2 O3
SMILES	O1N(c2ccccc2)[C@H](/C=C/c2ccccc2)[C@H]2C(=O)N(C(=O)[C@@H]12)C.O1N(c2ccccc2)[C@@H](/C=C/c2ccccc2)[C@@H]2C(=O)N(C(=O)[C@H]12)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	11.9745 ± 0.0004 Å
b	7.6299 ± 0.0003 Å
c	18.3877 ± 0.0012 Å
α	90°
β	93.153 ± 0.007°
γ	90°
Cell volume	1677.44 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1232
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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.	4028133.cif
94184	2014-01-21	cif/ Adding structures of 4028133 via cif-deposit CGI script.	4028133.cif