Crystallography Open Database

Information card for entry 4105688

Preview

Coordinates	4105688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Br O4
Calculated formula	C19 H15 Br O4
SMILES	O1C(=O)[C@H]([C@@H](C=C1C(=O)OC)c1ccccc1)c1ccc(Br)cc1
Title of publication	Organocatalytic Functionalization of Carboxylic Acids: Isothiourea-Catalyzed Asymmetric Intra- and Intermolecular Michael Addition-Lactonizations
Authors of publication	Dorine Belmessieri; Louis C. Morrill; Carmen Simal; Alexandra M. Z. Slawin; Andrew D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2714 - 2720
a	6.3142 ± 0.0011 Å
b	19.786 ± 0.003 Å
c	26.184 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3271.2 ± 0.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0503
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
178802 (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 4/10/56.	4105688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105688.cif
52449	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105688 via cif-deposit CGI script.	4105688.cif