Crystallography Open Database

Information card for entry 4118178

Preview

Coordinates	4118178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Br O3
Calculated formula	C16 H19 Br O3
SMILES	Brc1ccc(cc1)/C=C/[C@@]([C@@H](/C=C/C)C)(C(=O)OC)O
Title of publication	Highly Stereoselective C-C Bond Formation by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Chiral Allylic Alcohols
Authors of publication	Zhanjie Li; Brendan T. Parr; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10942 - 10946
a	7.9626 ± 0.0003 Å
b	36.6534 ± 0.0011 Å
c	5.6635 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1652.93 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178952 (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 4/11/81.	4118178.cif
75699	2013-03-12	cif/ Adding structures of 4118178 via cif-deposit CGI script.	4118178.cif