Crystallography Open Database

Information card for entry 4107245

Preview

Coordinates	4107245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 Br O4
Calculated formula	C24 H27 Br O4
SMILES	[C@]1(C(=O)OC(C)(C)C)(c2ccccc2)[C@@H](C)[C@]1(C)COC(=O)c1ccc(Br)cc1
Title of publication	Oxazaborolidinium Ion-Catalyzed Cyclopropanation of α-Substituted Acroleins: Enantioselective Synthesis of Cyclopropanes Bearing Two Chiral Quaternary Centers
Authors of publication	Lizhu Gao; Geum-Sook Hwang; Do Hyun Ryu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20708 - 20711
a	6.1744 ± 0.0006 Å
b	14.0656 ± 0.0013 Å
c	13.3422 ± 0.0013 Å
α	90°
β	96.472 ± 0.002°
γ	90°
Cell volume	1151.34 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1934
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	0.763
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107245.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107245.cif
54897	2012-04-30	cif/ Adding structures of 4107245 via cif-deposit CGI script.	4107245.cif