Crystallography Open Database

Information card for entry 1506700

Preview

Coordinates	1506700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl O3
Calculated formula	C13 H15 Cl O3
SMILES	O1C(=O)[C@H]([C@](O)(C)CC1)Cc1ccc(Cl)cc1
Title of publication	Cu(I)-catalyzed reductive aldol cyclizations: diastereo- and enantioselective synthesis of beta-hydroxylactones.
Authors of publication	Lam, Hon Wai; Joensuu, Pekka M.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	19
Pages of publication	4225 - 4228
a	7.418 ± 0.0002 Å
b	9.0469 ± 0.0003 Å
c	18.673 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1253.14 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0432
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	1506700.cif
176729	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.	1506700.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506700.cif
50515	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506698, 1506699, 1506700 via cif-deposit CGI script.	1506700.cif