Crystallography Open Database

Information card for entry 1506966

Preview

Coordinates	1506966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Br Cl O4
Calculated formula	C20 H20 Br Cl O4
SMILES	Brc1ccc([C@@](OC(=O)c2ccc(Cl)cc2)([C@H](C(=O)OCC)C)C)cc1.Brc1ccc([C@](OC(=O)c2ccc(Cl)cc2)([C@@H](C(=O)OCC)C)C)cc1
Title of publication	In- or in(I)-employed diastereoselective Reformatsky-type reactions with ketones: 1H NMR investigations on the active species.
Authors of publication	Babu, Srinivasarao Arulananda; Yasuda, Makoto; Shibata, Ikuya; Baba, Akio
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	24
Pages of publication	4475 - 4478
a	11.847 ± 0.008 Å
b	8.94 ± 0.007 Å
c	19.015 ± 0.006 Å
α	90°
β	93.27 ± 0.04°
γ	90°
Cell volume	2011 ± 2 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.661
Diffraction radiation wavelength	0.7107 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.	1506966.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506966.cif
51578	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506966 via cif-deposit CGI script.	1506966.cif