Crystallography Open Database

Information card for entry 1503904

Preview

Coordinates	1503904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Br O5
Calculated formula	C20 H23 Br O5
SMILES	Brc1ccc([C@H]2C[C@@](OC3=C2C(=O)CC(C3)(C)C)(O)C(=O)OCC)cc1
Title of publication	Catalytic, asymmetric Michael reactions of cyclic diketones with beta,gamma-unsaturated alpha-ketoesters.
Authors of publication	Calter, Michael A.; Wang, Jun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2205 - 2208
a	10.795 ± 0.002 Å
b	12.833 ± 0.003 Å
c	13.549 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1877 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0746
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503904.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503904.cif
39185	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503904 via cif-deposit CGI script.	1503904.cif