Crystallography Open Database

Information card for entry 1506699

Preview

Coordinates	1506699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 O3
Calculated formula	C9 H16 O3
SMILES	C1(=O)OCC[C@](O)(C)[C@H]1C(C)C.C1(=O)OCC[C@@](O)(C)[C@@H]1C(C)C
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	8.3224 ± 0.0004 Å
b	10.8314 ± 0.0005 Å
c	10.9546 ± 0.0005 Å
α	92.665 ± 0.003°
β	106.145 ± 0.003°
γ	92.45 ± 0.003°
Cell volume	945.92 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections	0.1074
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	0.8351
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1506699.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506699.cif
50515	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506698, 1506699, 1506700 via cif-deposit CGI script.	1506699.cif