Crystallography Open Database

Information card for entry 4102153

Preview

Structure parameters

Formula	C14 H13 Br O3
Calculated formula	C14 H13 Br O3
SMILES	Brc1ccc([C@@]23OCCO[C@H]3CC(=O)C=C2)cc1
Title of publication	Desymmetrization of Cyclohexadienones via Brønsted Acid-Catalyzed Enantioselective Oxo-Michael Reaction
Authors of publication	Qing Gu; Zi-Qiang Rong; Chao Zheng; Shu-Li You
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4056 - 4057
a	6.2423 ± 0.0009 Å
b	8.328 ± 0.0013 Å
c	25.041 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1301.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0594
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4102153.cif
178767	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 4/10/21.	4102153.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102153.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102153.cif
25004	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102153 via cif-deposit CGI script.	4102153.cif