Crystallography Open Database

Information card for entry 4118234

Preview

Coordinates	4118234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 Br O2
Calculated formula	C7 H7 Br O2
SMILES	C1(=O)[C@@H]2[C@@H]([C@H](CC=C2)Br)O1
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	7.2049 ± 0.0012 Å
b	5.3099 ± 0.001 Å
c	9.434 ± 0.002 Å
α	90°
β	92.18 ± 0.004°
γ	90°
Cell volume	360.66 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0187
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	4118234.cif
75757	2013-03-13	cif/ Adding structures of 4118234 via cif-deposit CGI script.	4118234.cif