Crystallography Open Database

Information card for entry 1506965

Preview

Coordinates	1506965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Cl O4
Calculated formula	C24 H23 Cl O4
SMILES	Clc1ccc(C(=O)O[C@@]([C@@H](C(=O)OCC)C)(C)c2ccc3ccccc3c2)cc1.Clc1ccc(C(=O)O[C@]([C@H](C(=O)OCC)C)(C)c2ccc3ccccc3c2)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	9.4195 ± 0.0003 Å
b	21.7175 ± 0.0006 Å
c	10.4372 ± 0.0003 Å
α	90°
β	90.8136 ± 0.0007°
γ	90°
Cell volume	2134.9 ± 0.11 Å³
Cell temperature	296.2 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	0.08
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	2.229
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.	1506965.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506965.cif
51577	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506965 via cif-deposit CGI script.	1506965.cif