Crystallography Open Database

Information card for entry 1508117

Preview

Coordinates	1508117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br O2
Calculated formula	C20 H19 Br O2
SMILES	Brc1ccc(C(=O)O[C@@H]([C@]2(C=CCC2)C)c2ccccc2)cc1.Brc1ccc(C(=O)O[C@H]([C@@]2(C=CCC2)C)c2ccccc2)cc1
Title of publication	Direct enantio-convergent transformation of racemic substrates without racemization or symmetrization.
Authors of publication	Ito, Hajime; Kunii, Shun; Sawamura, Masaya
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	11
Pages of publication	972 - 976
a	11.98 ± 0.006 Å
b	6.098 ± 0.003 Å
c	23.525 ± 0.01 Å
α	90°
β	93.43 ± 0.04°
γ	90°
Cell volume	1715.5 ± 1.4 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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.	1508117.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508117.cif
62663	2012-07-09	cif/ Adding structures of 1508117 via cif-deposit CGI script.	1508117.cif