Crystallography Open Database

Information card for entry 1556394

Preview

Coordinates	1556394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Br2 N O4
Calculated formula	C25 H23 Br2 N O4
SMILES	Brc1ccc(cc1)[C@@H]1O[C@H]([C@H](N1c1ccc(OC)cc1)c1ccc(Br)cc1)C(=O)OCC.Brc1ccc(cc1)[C@H]1O[C@@H]([C@@H](N1c1ccc(OC)cc1)c1ccc(Br)cc1)C(=O)OCC
Title of publication	Highly diasteroselective intermolecular 1,3-dipolar cycloaddition reactions of carbonyl ylides with aldimines to afford sterically disfavored cis-oxazolidines
Authors of publication	Xu, Xinfang; Guo, Xin; Han, Xingchun; Yang, Liping; Hu, Wenhao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	181
a	5.8858 ± 0.0003 Å
b	9.0384 ± 0.0004 Å
c	23.4473 ± 0.0011 Å
α	91.943 ± 0.002°
β	92.404 ± 0.001°
γ	99.656 ± 0.002°
Cell volume	1227.54 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
244432 (current)	2019-11-28	cif/ Adding structures of 1556394 via cif-deposit CGI script.	1556394.cif