Crystallography Open Database

Information card for entry 4028135

Preview

Coordinates	4028135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br2 N2 O3
Calculated formula	C20 H16 Br2 N2 O3
SMILES	Brc1ccc2N3O[C@@H]4C(=O)N(C(=O)[C@@H]4[C@H]3[C@H](Br)[C@H](c2c1)c1ccccc1)C.Brc1ccc2N3O[C@H]4C(=O)N(C(=O)[C@H]4[C@@H]3[C@@H](Br)[C@@H](c2c1)c1ccccc1)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	10.199 Å
b	22.476 Å
c	8.841 Å
α	90°
β	107.61°
γ	90°
Cell volume	1931.67 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0834
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.538
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.	4028135.cif
94186	2014-01-21	cif/ Adding structures of 4028135 via cif-deposit CGI script.	4028135.cif