Crystallography Open Database

Information card for entry 1503867

Preview

Coordinates	1503867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Br O3
Calculated formula	C24 H23 Br O3
SMILES	Brc1ccc(C(=O)O[C@H]([C@@H]2[C@H]3CC(=C)C[C@H](C3)CC2=O)c2ccccc2)cc1
Title of publication	Highly enantioselective organocatalytic oxidative kinetic resolution of secondary alcohols using chirally modified AZADOs.
Authors of publication	Tomizawa, Masaki; Shibuya, Masatoshi; Iwabuchi, Yoshiharu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1829 - 1831
a	11.524 ± 0.015 Å
b	13.1 ± 0.013 Å
c	13.534 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2043 ± 4 Å³
Cell temperature	173.1 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	0.0507
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503867.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503867.cif
39155	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503867 via cif-deposit CGI script.	1503867.cif