Crystallography Open Database

Information card for entry 4110088

Preview

Coordinates	4110088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Br N O2
Calculated formula	C13 H14 Br N O2
SMILES	Brc1ccc(cc1)NC(=O)[C@H]1[C@H]2[C@H](CCO2)C1
Title of publication	Highly Enantioselective [2+2]-Cycloaddition Reactions Catalyzed by a Chiral Aluminum Bromide Complex
Authors of publication	Eda Canales; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12686 - 12687
a	5.1605 ± 0.0013 Å
b	7.972 ± 0.002 Å
c	29.258 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1203.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0438
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178871 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00.	4110088.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110088.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110088.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110088.cif