Crystallography Open Database

Information card for entry 1503836

Preview

Coordinates	1503836.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RJ-001-X
Chemical name	(<i>R</i>)-2,2-Dibenzylcyclopentyl 3,5-dibromobenzoate
Formula	C26 H24 Br2 O2
Calculated formula	C26 H24 Br2 O2
SMILES	[C@@H]1(C(CCC1)(Cc1ccccc1)Cc1ccccc1)OC(=O)c1cc(cc(c1)Br)Br
Title of publication	Highly enantioselective oxazaborolidine-catalyzed reduction of 1,3-dicarbonyl compounds: role of the additive diethylaniline.
Authors of publication	Chein, Rong-Jie; Yeung, Ying-Yeung; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1611 - 1614
a	13.4765 ± 0.0001 Å
b	13.4765 ± 0.0001 Å
c	10.5602 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	1660.95 ± 0.04 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1503836.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503836.cif
39125	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503836 via cif-deposit CGI script.	1503836.cif