Crystallography Open Database

Information card for entry 1506573

Preview

Coordinates	1506573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Br N2 O3
Calculated formula	C18 H25 Br N2 O3
SMILES	Brc1ccc(cc1)[C@H]1[C@@]([C@H](C)ON1C)(C)C(=O)NC(=O)C(C)(C)C.Brc1ccc(cc1)[C@@H]1[C@]([C@@H](C)ON1C)(C)C(=O)NC(=O)C(C)(C)C
Title of publication	Enantioselective cycloadditions with alpha,beta-disubstituted acrylimides.
Authors of publication	Sibi, Mukund P.; Ma, Zhihua; Itoh, Kennosuke; Prabagaran, Narayanasamy; Jasperse, Craig P.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	12
Pages of publication	2349 - 2352
a	13.274 ± 0.003 Å
b	12.007 ± 0.002 Å
c	12.039 ± 0.002 Å
α	90°
β	94.65 ± 0.03°
γ	90°
Cell volume	1912.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1606
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	1506573.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506573.cif
50415	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506573 via cif-deposit CGI script.	1506573.cif