Crystallography Open Database

Information card for entry 1504946

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Structure parameters

Formula	C31 H34 Br2 N2 O5
Calculated formula	C31 H34 Br2 N2 O5
SMILES	Brc1ccc([C@@H]2NC(C(=O)OCC)(C(=O)OCC)[C@@H](N2c2ccc(OC(C)(C)C)cc2)c2ccc(Br)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	9.814 ± 0.005 Å
b	14.667 ± 0.005 Å
c	21.883 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3150 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0971
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504946.cif
176729	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.	1504946.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504946.cif
42488	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504946 via cif-deposit CGI script.	1504946.cif