Crystallography Open Database

Information card for entry 4118232

Preview

Coordinates	4118232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Br N2 O
Calculated formula	C31 H27 Br N2 O
SMILES	c1(c2ccc(cc2cc(c1O)c1ccccc1)Br)c1c(ccc2ccccc12)C/N=C(C)/N(C)C
Title of publication	Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds
Authors of publication	Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11128 - 11131
a	25.396 ± 0.006 Å
b	7.751 ± 0.002 Å
c	27.382 ± 0.007 Å
α	90°
β	111.766 ± 0.004°
γ	90°
Cell volume	5006 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1966
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178953 (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 4/11/82.	4118232.cif
75755	2013-03-13	cif/ Adding structures of 4118232 via cif-deposit CGI script.	4118232.cif