Crystallography Open Database

Information card for entry 1505960

Preview

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	[C@@]1([C@H](CCCC1)C)([C@@H]1C=C(C(=O)O1)C)O.[C@]1([C@@H](CCCC1)C)([C@H]1C=C(C(=O)O1)C)O
Title of publication	Diastereoselective, vinylogous mukaiyama aldol additions of silyloxy furans to cyclic ketones: annulation of butenolides and gamma-lactones.
Authors of publication	Kong, Ke; Romo, Daniel
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	2909 - 2912
a	6.4828 ± 0.0014 Å
b	8.2179 ± 0.0016 Å
c	20.787 ± 0.005 Å
α	90°
β	94.519 ± 0.013°
γ	90°
Cell volume	1104 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505960.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.	1505960.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505960.cif
47884	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505960 via cif-deposit CGI script.	1505960.cif