Crystallography Open Database

Information card for entry 1504947

Preview

Coordinates	1504947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 Br2 N2 O5
Calculated formula	C31 H34 Br2 N2 O5
SMILES	Brc1ccc([C@H]2N([C@@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Brc1ccc([C@@H]2N([C@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1
Title of publication	Direct assembly of aldehydes, amino esters, and anilines into chiral imidazolidines via Brønsted acid catalyzed asymmetric 1,3-dipolar cycloadditions.
Authors of publication	Liu, Wei-Jun; Chen, Xiao-Hua; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	23
Pages of publication	5357 - 5360
a	10.21 ± 0.005 Å
b	11.46 ± 0.005 Å
c	14.841 ± 0.005 Å
α	68.134 ± 0.005°
β	73.279 ± 0.005°
γ	82.921 ± 0.005°
Cell volume	1543.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0443
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504947.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504947.cif
42489	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504947 via cif-deposit CGI script.	1504947.cif